3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide

C28H21Cl2N3O2 — CID 134111213

IUPAC3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H21Cl2N3O2/c29-21-13-9-19(10-14-21)26-18-27(20-11-15-22(30)16-12-20)33(32-26)28(34)31-23-5-4-8-25(17-23)35-24-6-2-1-3-7-24/h1-17,27H,18H2,(H,31,34)
InChIKeyRPRYQOVPRYHTGX-UHFFFAOYSA-N
MW502.40 g/mol
LogP8.17
Rot. Bonds5

About 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide

3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134111213) has the molecular formula C28H21Cl2N3O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID134111213
Molecular FormulaC28H21Cl2N3O2
Molecular Weight502.40 g/mol
Exact Mass501.10
IUPAC Name3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H21Cl2N3O2/c29-21-13-9-19(10-14-21)26-18-27(20-11-15-22(30)16-12-20)33(32-26)28(34)31-23-5-4-8-25(17-23)35-24-6-2-1-3-7-24/h1-17,27H,18H2,(H,31,34)
InChIKeyRPRYQOVPRYHTGX-UHFFFAOYSA-N
XLogP8.17
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087479
3,5-bis(4-chlorophenyl)-N-(2-methyl-3-phenylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 56693519
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 101242618
N,5-bis(4-chlorophenyl)-3-(1-methylpyrazol-4-yl)-3,4-dihydropyrazole-2-carboxamide
CID 67843236
2-chloro-1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488976
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 5216035
1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea
CID 93133996
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104
1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 93226641

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 134111213) is 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RPRYQOVPRYHTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O2/c29-21-13-9-19(10-14-21)26-18-27(20-11-15-22(30)16-12-20)33(32-26)28(34)31-23-5-4-8-25(17-23)35-24-6-2-1-3-7-24/h1-17,27H,18H2,(H,31,34).
What are the key properties of 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 502.40 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134111213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).