5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile

C20H19ClN4O — CID 100764602

IUPAC5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
SMILESCc1ccc(C)c(COc2nn(Cc3ccc(Cl)cc3)c(N)c2C#N)c1
InChIInChI=1S/C20H19ClN4O/c1-13-3-4-14(2)16(9-13)12-26-20-18(10-22)19(23)25(24-20)11-15-5-7-17(21)8-6-15/h3-9H,11-12,23H2,1-2H3
InChIKeyVLSCFPYQCSKBDZ-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.23
Rot. Bonds5

About 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile

5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile (PubChem CID 100764602) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
PubChem CID100764602
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
SMILESCc1ccc(C)c(COc2nn(Cc3ccc(Cl)cc3)c(N)c2C#N)c1
InChIInChI=1S/C20H19ClN4O/c1-13-3-4-14(2)16(9-13)12-26-20-18(10-22)19(23)25(24-20)11-15-5-7-17(21)8-6-15/h3-9H,11-12,23H2,1-2H3
InChIKeyVLSCFPYQCSKBDZ-UHFFFAOYSA-N
XLogP4.23
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766379
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764815
5-amino-1-benzyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763144
5-amino-1-(2-methoxyethyl)-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100763978
5-amino-3-[(4-methylphenyl)methoxy]-1-prop-2-enylpyrazole-4-carbonitrile
CID 100763711
5-amino-1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methoxy]pyrazole-4-carbonitrile
CID 100765180
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-3-[(3-chlorophenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763119

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile (CID 100764602) is 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile is Cc1ccc(C)c(COc2nn(Cc3ccc(Cl)cc3)c(N)c2C#N)c1.
What is the InChIKey of 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile?
The InChIKey is VLSCFPYQCSKBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-13-3-4-14(2)16(9-13)12-26-20-18(10-22)19(23)25(24-20)11-15-5-7-17(21)8-6-15/h3-9H,11-12,23H2,1-2H3.
What are the key properties of 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile?
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile has a molecular weight of 366.85 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile is sourced from PubChem (CID 100764602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).