6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C15H12F2N4O — CID 130227074

IUPAC6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1cc(F)cc(F)c1)C(C#N)=C(N)O2
InChIInChI=1S/C15H12F2N4O/c1-7-12-13(8-3-9(16)5-10(17)4-8)11(6-18)14(19)22-15(12)21(2)20-7/h3-5,13H,19H2,1-2H3
InChIKeyKTLORVQOZUZKKF-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.22
Rot. Bonds1

About 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 130227074) has the molecular formula C15H12F2N4O and a molecular weight of 302.28 g/mol. Its IUPAC name is 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID130227074
Molecular FormulaC15H12F2N4O
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1cc(F)cc(F)c1)C(C#N)=C(N)O2
InChIInChI=1S/C15H12F2N4O/c1-7-12-13(8-3-9(16)5-10(17)4-8)11(6-18)14(19)22-15(12)21(2)20-7/h3-5,13H,19H2,1-2H3
InChIKeyKTLORVQOZUZKKF-UHFFFAOYSA-N
XLogP2.22
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.22
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-(2-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600140
6-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600131
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-(4-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600141
6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835017
6-Amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660166
6-amino-4-(3-chlorophenyl)-3-methyl-1-(phenylmethyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 2872337
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-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 130227074) is 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(C)c2c1C(c1cc(F)cc(F)c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is KTLORVQOZUZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O/c1-7-12-13(8-3-9(16)5-10(17)4-8)11(6-18)14(19)22-15(12)21(2)20-7/h3-5,13H,19H2,1-2H3.
What are the key properties of 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 302.28 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3,5-difluorophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130227074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).