tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid

C22H20Cl3N3O3 — CID 69235906

IUPACtert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid
SMILESCc1c(C(=O)N(C(=O)O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N3O3/c1-12-18(20(29)27(21(30)31)22(2,3)4)26-28(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,30,31)
InChIKeyVKRDQBGXBMQPDT-UHFFFAOYSA-N
MW480.78 g/mol
LogP6.73
Rot. Bonds3

About tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid

tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid (PubChem CID 69235906) has the molecular formula C22H20Cl3N3O3 and a molecular weight of 480.78 g/mol. Its IUPAC name is tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid
PubChem CID69235906
Molecular FormulaC22H20Cl3N3O3
Molecular Weight480.78 g/mol
Exact Mass479.06
IUPAC Nametert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid
SMILESCc1c(C(=O)N(C(=O)O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N3O3/c1-12-18(20(29)27(21(30)31)22(2,3)4)26-28(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,30,31)
InChIKeyVKRDQBGXBMQPDT-UHFFFAOYSA-N
XLogP6.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methylpyrazole-3-carboxamide
CID 118923029
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid?
The IUPAC name of tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid (CID 69235906) is tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid is Cc1c(C(=O)N(C(=O)O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid?
The InChIKey is VKRDQBGXBMQPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O3/c1-12-18(20(29)27(21(30)31)22(2,3)4)26-28(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,30,31).
What are the key properties of tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid?
tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid has a molecular weight of 480.78 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamic acid is sourced from PubChem (CID 69235906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).