5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide

C21H22ClN3O — CID 161490750

IUPAC5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(CCc2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1C
InChIInChI=1S/C21H22ClN3O/c1-13-6-7-15(10-14(13)2)8-9-18-20(21(23)26)19(25-24-18)12-16-4-3-5-17(22)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyWEGJKOOWJDJVQF-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.15
Rot. Bonds6

About 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 161490750) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID161490750
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(CCc2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1C
InChIInChI=1S/C21H22ClN3O/c1-13-6-7-15(10-14(13)2)8-9-18-20(21(23)26)19(25-24-18)12-16-4-3-5-17(22)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyWEGJKOOWJDJVQF-UHFFFAOYSA-N
XLogP4.15
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 160822484
5-[(3-chlorophenyl)methyl]-3-(3-phenylpropyl)-1H-pyrazole-4-carboxamide
CID 158216481
5-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)naphthalen-1-yl]ethyl]-1H-pyrazole-4-carboxamide
CID 158453411
5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide
CID 158137754
5-[(4-acetylphenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 149337308
3-[2-(4-hydroxyphenyl)ethyl]-5-(1H-indazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 153235048
5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 159510070
5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 161419116
3-amino-5-[(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 149128882
5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 162156801
5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 159243762
5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 158158675

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide (CID 161490750) is 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide is Cc1ccc(CCc2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc1C.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is WEGJKOOWJDJVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-13-6-7-15(10-14(13)2)8-9-18-20(21(23)26)19(25-24-18)12-16-4-3-5-17(22)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 161490750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).