5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C18H13ClN4O2 — CID 157095862

IUPAC5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4O2/c19-13-3-1-2-11(6-13)7-16-15(9-20)18(23-22-16)21-10-12-8-14(24)4-5-17(12)25/h1-6,8,10,24-25H,7H2,(H,22,23)/b21-10+
InChIKeySCRRDZYPRJFSEH-UFFVCSGVSA-N
MW352.78 g/mol
LogP3.69
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 157095862) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID157095862
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4O2/c19-13-3-1-2-11(6-13)7-16-15(9-20)18(23-22-16)21-10-12-8-14(24)4-5-17(12)25/h1-6,8,10,24-25H,7H2,(H,22,23)/b21-10+
InChIKeySCRRDZYPRJFSEH-UFFVCSGVSA-N
XLogP3.69
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 158332931
3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile
CID 158035930
5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 157056913
5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 159546787
5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
CID 160913973
5-[(4-tert-butylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,4-dichlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dichlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3,5-dimethylphenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(4-isocyanophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 160511807
3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile
CID 136621783
5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 158640788
5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 136619558
5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 162156801
2-[(3-chlorophenyl)methyliminomethyl]phenol
CID 135629536
2-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135707659

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 157095862) is 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2cc(O)ccc2O)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is SCRRDZYPRJFSEH-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c19-13-3-1-2-11(6-13)7-16-15(9-20)18(23-22-16)21-10-12-8-14(24)4-5-17(12)25/h1-6,8,10,24-25H,7H2,(H,22,23)/b21-10+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 352.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 157095862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).