tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate

C106H99Br2N13O16S — CID 165019595

IUPACtert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)n(C(=O)c3ccc(Br)cc3)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(S(C)(=O)=O)cc3)C(c3ccccc3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)C2)cc1.COC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C28H29N3O5S.C27H24BrN3O3.C27H26N4O5.C24H20BrN3O3/c1-28(2,3)36-27(33)29-22-14-10-19(11-15-22)24-18-25(20-8-6-5-7-9-20)31(30-24)26(32)21-12-16-23(17-13-21)37(4,34)35;1-27(2,3)34-26(33)29-22-15-11-18(12-16-22)23-17-24(19-7-5-4-6-8-19)31(30-23)25(32)20-9-13-21(28)14-10-20;1-27(2,3)36-26(33)28-21-13-9-18(10-14-21)23-17-24(19-7-5-4-6-8-19)30(29-23)25(32)20-11-15-22(16-12-20)31(34)35;1-31-24(30)26-20-13-9-16(10-14-20)21-15-22(17-5-3-2-4-6-17)28(27-21)23(29)18-7-11-19(25)12-8-18/h5-17,25H,18H2,1-4H3,(H,29,33);4-17H,1-3H3,(H,29,33);4-16,24H,17H2,1-3H3,(H,28,33);2-14,22H,15H2,1H3,(H,26,30)
InChIKeyKYOWSHKQAQBNSJ-UHFFFAOYSA-N
MW2002.91 g/mol
LogP24.00
Rot. Bonds18

About tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate

tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate (PubChem CID 165019595) has the molecular formula C106H99Br2N13O16S and a molecular weight of 2002.91 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
PubChem CID165019595
Molecular FormulaC106H99Br2N13O16S
Molecular Weight2002.91 g/mol
Exact Mass1999.54
IUPAC Nametert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)n(C(=O)c3ccc(Br)cc3)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(S(C)(=O)=O)cc3)C(c3ccccc3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)C2)cc1.COC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C28H29N3O5S.C27H24BrN3O3.C27H26N4O5.C24H20BrN3O3/c1-28(2,3)36-27(33)29-22-14-10-19(11-15-22)24-18-25(20-8-6-5-7-9-20)31(30-24)26(32)21-12-16-23(17-13-21)37(4,34)35;1-27(2,3)34-26(33)29-22-15-11-18(12-16-22)23-17-24(19-7-5-4-6-8-19)31(30-23)25(32)20-9-13-21(28)14-10-20;1-27(2,3)36-26(33)28-21-13-9-18(10-14-21)23-17-24(19-7-5-4-6-8-19)30(29-23)25(32)20-11-15-22(16-12-20)31(34)35;1-31-24(30)26-20-13-9-16(10-14-20)21-15-22(17-5-3-2-4-6-17)28(27-21)23(29)18-7-11-19(25)12-8-18/h5-17,25H,18H2,1-4H3,(H,29,33);4-17H,1-3H3,(H,29,33);4-16,24H,17H2,1-3H3,(H,28,33);2-14,22H,15H2,1H3,(H,26,30)
InChIKeyKYOWSHKQAQBNSJ-UHFFFAOYSA-N
XLogP24.00
TPSA363.50 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.91
LogP ≤ 524.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate with MolForge

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Related Compounds

5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25269929
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide
CID 167713631
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
CID 4073095
[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
CID 40653516
N-[4-[(3R)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1264721
(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
CID 5091400
(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 40786528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate (CID 165019595) is tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3ccccc3)n(C(=O)c3ccc(Br)cc3)n2)cc1.CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(S(C)(=O)=O)cc3)C(c3ccccc3)C2)cc1.CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccccc3)C2)cc1.COC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
The InChIKey is KYOWSHKQAQBNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S.C27H24BrN3O3.C27H26N4O5.C24H20BrN3O3/c1-28(2,3)36-27(33)29-22-14-10-19(11-15-22)24-18-25(20-8-6-5-7-9-20)31(30-24)26(32)21-12-16-23(17-13-21)37(4,34)35;1-27(2,3)34-26(33)29-22-15-11-18(12-16-22)23-17-24(19-7-5-4-6-8-19)31(30-23)25(32)20-9-13-21(28)14-10-20;1-27(2,3)36-26(33)28-21-13-9-18(10-14-21)23-17-24(19-7-5-4-6-8-19)30(29-23)25(32)20-11-15-22(16-12-20)31(34)35;1-31-24(30)26-20-13-9-16(10-14-20)21-15-22(17-5-3-2-4-6-17)28(27-21)23(29)18-7-11-19(25)12-8-18/h5-17,25H,18H2,1-4H3,(H,29,33);4-17H,1-3H3,(H,29,33);4-16,24H,17H2,1-3H3,(H,28,33);2-14,22H,15H2,1H3,(H,26,30).
What are the key properties of tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate has a molecular weight of 2002.91 g/mol, XLogP of 24.00, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-bromobenzoyl)-5-phenylpyrazol-3-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-methylsulfonylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[2-(4-nitrobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate;methyl N-[4-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 165019595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).