6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C21H17ClN4O — CID 2872337

IUPAC6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H17ClN4O/c1-13-18-19(15-8-5-9-16(22)10-15)17(11-23)20(24)27-21(18)26(25-13)12-14-6-3-2-4-7-14/h2-10,19H,12,24H2,1H3
InChIKeyRQDMRECGWKSRHK-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.11
Rot. Bonds3

About 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2872337) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2872337
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H17ClN4O/c1-13-18-19(15-8-5-9-16(22)10-15)17(11-23)20(24)27-21(18)26(25-13)12-14-6-3-2-4-7-14/h2-10,19H,12,24H2,1H3
InChIKeyRQDMRECGWKSRHK-UHFFFAOYSA-N
XLogP4.11
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 77845606
6-Amino-3-methyl-1,4-diphenyl-1,4-dihydropyrano(2,3-c)pyrazole-5-carbonitrile
CID 326810
6-Amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2802851
6-Amino-4-(4-chlorophenyl)-1,4-dihydro-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326837
6-Amino-4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865714
6-Amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2871988
6-Amino-4-(2-chlorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835018
6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835017
6-Amino-1-(3-chlorophenyl)-3-methyl-4-(3-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 649721
6-Amino-1-(3-chlorophenyl)-3-methyl-4-(4-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 658561
6-Amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660166
6-Amino-1-benzyl-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2872320

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2872337) is 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(Cc2ccccc2)c2c1C(c1cccc(Cl)c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is RQDMRECGWKSRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-13-18-19(15-8-5-9-16(22)10-15)17(11-23)20(24)27-21(18)26(25-13)12-14-6-3-2-4-7-14/h2-10,19H,12,24H2,1H3.
What are the key properties of 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-4-(3-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2872337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).