N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide

C21H18ClN5O — CID 86968538

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN5O/c1-15-20(14-27(25-15)18-5-3-2-4-6-18)21(28)23-11-16-12-24-26(13-16)19-9-7-17(22)8-10-19/h2-10,12-14H,11H2,1H3,(H,23,28)
InChIKeyZMQSIKGIUYTUKC-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.95
Rot. Bonds5

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 86968538) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID86968538
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)cc1C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN5O/c1-15-20(14-27(25-15)18-5-3-2-4-6-18)21(28)23-11-16-12-24-26(13-16)19-9-7-17(22)8-10-19/h2-10,12-14H,11H2,1H3,(H,23,28)
InChIKeyZMQSIKGIUYTUKC-UHFFFAOYSA-N
XLogP3.95
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 86968285
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]furan-3-carboxamide
CID 106685695
2,5-dichloro-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 42044485
5-bromo-2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 134036052
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136902466
1-benzyl-5-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 78873007
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
2-chloro-5-(diethylsulfamoyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 17483208
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 86968387
6-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]hexanoic acid
CID 119352202
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-benzofuran-2-carboxamide
CID 86968691

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide (CID 86968538) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)cc1C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZMQSIKGIUYTUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-15-20(14-27(25-15)18-5-3-2-4-6-18)21(28)23-11-16-12-24-26(13-16)19-9-7-17(22)8-10-19/h2-10,12-14H,11H2,1H3,(H,23,28).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 86968538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).