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

C21H18N4O — CID 2872320

IUPAC6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N4O/c1-14-18-19(16-10-6-3-7-11-16)17(12-22)20(23)26-21(18)25(24-14)13-15-8-4-2-5-9-15/h2-11,19H,13,23H2,1H3
InChIKeyXWZAWPMDEPDHEE-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.46
Rot. Bonds3

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

6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2872320) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2872320
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H18N4O/c1-14-18-19(16-10-6-3-7-11-16)17(12-22)20(23)26-21(18)25(24-14)13-15-8-4-2-5-9-15/h2-11,19H,13,23H2,1H3
InChIKeyXWZAWPMDEPDHEE-UHFFFAOYSA-N
XLogP3.46
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.46
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-methoxyphenyl)-1,3-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3528661
6-Amino-4-(4-chlorophenyl)-1,4-dihydro-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326837
6-Amino-1-methyl-3-propyl-4-(4-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660117
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
Mls000757075
CID 326813
3-(1-benzyl-5-phenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 9905772
6-Amino-1,4-dihydro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326812
6-Amino-4-phenyl-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 608925

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2872320) is 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(Cc2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is XWZAWPMDEPDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-14-18-19(16-10-6-3-7-11-16)17(12-22)20(23)26-21(18)25(24-14)13-15-8-4-2-5-9-15/h2-11,19H,13,23H2,1H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-benzyl-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.46, 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-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2872320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).