5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile

C16H11ClN4O — CID 137183401

IUPAC5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Nc3ccc(Cl)cc3)cc2O)[nH]n1
InChIInChI=1S/C16H11ClN4O/c17-10-1-3-11(4-2-10)19-12-5-6-14(16(22)8-12)15-7-13(9-18)20-21-15/h1-8,19,22H,(H,20,21)
InChIKeyISDIGVBXOFJPIO-UHFFFAOYSA-N
MW310.74 g/mol
LogP4.05
Rot. Bonds3

About 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile

5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile (PubChem CID 137183401) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile
PubChem CID137183401
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Nc3ccc(Cl)cc3)cc2O)[nH]n1
InChIInChI=1S/C16H11ClN4O/c17-10-1-3-11(4-2-10)19-12-5-6-14(16(22)8-12)15-7-13(9-18)20-21-15/h1-8,19,22H,(H,20,21)
InChIKeyISDIGVBXOFJPIO-UHFFFAOYSA-N
XLogP4.05
TPSA84.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183361
5-(4-Chloroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183368
5-[(4-chlorophenyl)methylamino]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183369
5-(3,4-difluoroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183378
5-(3,4-dichloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183409
5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 162500917
5-(4-methylanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 166901199
2-[1-(4-Chlorophenyl)-5-phenylpyrazol-3-yl]phenol
CID 136272176
2-(5-(4-Chlorostyryl)-1h-pyrazol-3-yl)phenol
CID 138811097
2-Chloro-4-[4-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 68969437
3-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-5-carboxamide
CID 137183398

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile (CID 137183401) is 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile is N#Cc1cc(-c2ccc(Nc3ccc(Cl)cc3)cc2O)[nH]n1.
What is the InChIKey of 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile?
The InChIKey is ISDIGVBXOFJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-10-1-3-11(4-2-10)19-12-5-6-14(16(22)8-12)15-7-13(9-18)20-21-15/h1-8,19,22H,(H,20,21).
What are the key properties of 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile?
5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile has a molecular weight of 310.74 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloroanilino)-2-hydroxyphenyl]-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 137183401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).