6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C23H22N4O — CID 118648121

IUPAC6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3C)cc1
InChIInChI=1S/C23H22N4O/c1-14(2)15-9-11-16(12-10-15)19-18(13-24)22(25)28-23-20(19)21(26-27(23)3)17-7-5-4-6-8-17/h4-12,14,19H,25H2,1-3H3
InChIKeyIWNAYHKTIOJPFD-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.43
Rot. Bonds3

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

6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 118648121) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID118648121
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3C)cc1
InChIInChI=1S/C23H22N4O/c1-14(2)15-9-11-16(12-10-15)19-18(13-24)22(25)28-23-20(19)21(26-27(23)3)17-7-5-4-6-8-17/h4-12,14,19H,25H2,1-3H3
InChIKeyIWNAYHKTIOJPFD-UHFFFAOYSA-N
XLogP4.43
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.43
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-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
6-Amino-1,4-dihydro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326812
6-Amino-1,4-dihydro-3-methyl-4-(3-nitrophenyl)-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835010
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 118648121) is 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3C)cc1.
What is the InChIKey of 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IWNAYHKTIOJPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-14(2)15-9-11-16(12-10-15)19-18(13-24)22(25)28-23-20(19)21(26-27(23)3)17-7-5-4-6-8-17/h4-12,14,19H,25H2,1-3H3.
What are the key properties of 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-3-phenyl-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 118648121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).