1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide

C21H22ClN3O — CID 7957023

IUPAC1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H22ClN3O/c1-14(2)17-9-11-18(12-10-17)23-21(26)19-15(3)24-25(20(19)22)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,26)
InChIKeyUBPSSFCRUNOMDS-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.27
Rot. Bonds5

About 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide

1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide (PubChem CID 7957023) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
PubChem CID7957023
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H22ClN3O/c1-14(2)17-9-11-18(12-10-17)23-21(26)19-15(3)24-25(20(19)22)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,26)
InChIKeyUBPSSFCRUNOMDS-UHFFFAOYSA-N
XLogP5.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
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CID 9225352
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 9279016
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate
CID 55396902
1-benzyl-5-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-methylpyrazole-4-carboxamide
CID 32942611
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
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1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
1-benzyl-5-chloro-3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrazole-4-carboxamide
CID 56559070

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide (CID 7957023) is 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide?
The InChIKey is UBPSSFCRUNOMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-14(2)17-9-11-18(12-10-17)23-21(26)19-15(3)24-25(20(19)22)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,23,26).
What are the key properties of 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide?
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 7957023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).