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

C16H12ClN5S — CID 157056913

IUPAC5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ncc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)s1
InChIInChI=1S/C16H12ClN5S/c1-10-19-8-13(23-10)9-20-16-14(7-18)15(21-22-16)6-11-3-2-4-12(17)5-11/h2-5,8-9H,6H2,1H3,(H,21,22)/b20-9+
InChIKeySXNHPFJCJAGJLY-AWQFTUOYSA-N
MW341.83 g/mol
LogP4.04
Rot. Bonds4

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

5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 157056913) has the molecular formula C16H12ClN5S and a molecular weight of 341.83 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID157056913
Molecular FormulaC16H12ClN5S
Molecular Weight341.83 g/mol
Exact Mass341.05
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ncc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)s1
InChIInChI=1S/C16H12ClN5S/c1-10-19-8-13(23-10)9-20-16-14(7-18)15(21-22-16)6-11-3-2-4-12(17)5-11/h2-5,8-9H,6H2,1H3,(H,21,22)/b20-9+
InChIKeySXNHPFJCJAGJLY-AWQFTUOYSA-N
XLogP4.04
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 159546787
5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 157095862
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
5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 158640788
5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 159510070
3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 135329161
5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
CID 160913973
3-[(3-chlorophenyl)methyl]-7-N-methyl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 171621136
3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile
CID 136621783
5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2-methyl-1,3-thiazole
CID 66050768

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 157056913) is 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile is Cc1ncc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)s1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is SXNHPFJCJAGJLY-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H12ClN5S/c1-10-19-8-13(23-10)9-20-16-14(7-18)15(21-22-16)6-11-3-2-4-12(17)5-11/h2-5,8-9H,6H2,1H3,(H,21,22)/b20-9+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 341.83 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 157056913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).