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

C21H22ClN3O2 — CID 160822484

IUPAC5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CCc2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C21H22ClN3O2/c1-12-8-15(9-13(2)20(12)26)6-7-17-19(21(23)27)18(25-24-17)11-14-4-3-5-16(22)10-14/h3-5,8-10,26H,6-7,11H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyPPWOBKJPOFJELC-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.86
Rot. Bonds6

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

5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 160822484) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID160822484
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CCc2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C21H22ClN3O2/c1-12-8-15(9-13(2)20(12)26)6-7-17-19(21(23)27)18(25-24-17)11-14-4-3-5-16(22)10-14/h3-5,8-10,26H,6-7,11H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyPPWOBKJPOFJELC-UHFFFAOYSA-N
XLogP3.86
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 161490750
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-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 159243762
5-[(3-chlorophenyl)methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 91380281
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-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide (CID 160822484) is 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide is Cc1cc(CCc2n[nH]c(Cc3cccc(Cl)c3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is PPWOBKJPOFJELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-12-8-15(9-13(2)20(12)26)6-7-17-19(21(23)27)18(25-24-17)11-14-4-3-5-16(22)10-14/h3-5,8-10,26H,6-7,11H2,1-2H3,(H2,23,27)(H,24,25).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 383.88 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 160822484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).