5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide

C21H21Cl2N3O2 — CID 86973065

IUPAC5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-14-19(20(23)26(25-14)13-16-6-2-3-7-18(16)22)21(28)24-12-4-5-15-8-10-17(27)11-9-15/h2-3,6-11,27H,4-5,12-13H2,1H3,(H,24,28)
InChIKeyBFEFXECAOXYQBQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.61
Rot. Bonds7

About 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide

5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide (PubChem CID 86973065) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide
PubChem CID86973065
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C21H21Cl2N3O2/c1-14-19(20(23)26(25-14)13-16-6-2-3-7-18(16)22)21(28)24-12-4-5-15-8-10-17(27)11-9-15/h2-3,6-11,27H,4-5,12-13H2,1H3,(H,24,28)
InChIKeyBFEFXECAOXYQBQ-UHFFFAOYSA-N
XLogP4.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
5-chloro-1-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-3-methylpyrazole-4-carboxamide
CID 29353447
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N'-phenylpyrazole-4-carbohydrazide
CID 78774668
5-chloro-1-[(2-chlorophenyl)methyl]-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777250
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34558813
5-chloro-1-[(2-chlorophenyl)methyl]-N-cyclohexyl-3-methylpyrazole-4-carboxamide
CID 29200902
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-butyl-5-chloro-N-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 9209718
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-(4-methylcyclohexyl)pyrazole-4-carboxamide
CID 29213459

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide (CID 86973065) is 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCCCc1ccc(O)cc1.
What is the InChIKey of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is BFEFXECAOXYQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-14-19(20(23)26(25-14)13-16-6-2-3-7-18(16)22)21(28)24-12-4-5-15-8-10-17(27)11-9-15/h2-3,6-11,27H,4-5,12-13H2,1H3,(H,24,28).
What are the key properties of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide?
5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86973065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).