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

C20H14ClFN4O — CID 2910963

IUPAC6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1ccccc1F)C(C#N)=C(N)O2
InChIInChI=1S/C20H14ClFN4O/c1-11-17-18(14-7-2-3-8-16(14)22)15(10-23)19(24)27-20(17)26(25-11)13-6-4-5-12(21)9-13/h2-9,18H,24H2,1H3
InChIKeyKQBCKIMRFIEKHV-UHFFFAOYSA-N
MW380.81 g/mol
LogP4.19
Rot. Bonds2

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

6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2910963) has the molecular formula C20H14ClFN4O and a molecular weight of 380.81 g/mol. Its IUPAC name is 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2910963
Molecular FormulaC20H14ClFN4O
Molecular Weight380.81 g/mol
Exact Mass380.08
IUPAC Name6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1ccccc1F)C(C#N)=C(N)O2
InChIInChI=1S/C20H14ClFN4O/c1-11-17-18(14-7-2-3-8-16(14)22)15(10-23)19(24)27-20(17)26(25-11)13-6-4-5-12(21)9-13/h2-9,18H,24H2,1H3
InChIKeyKQBCKIMRFIEKHV-UHFFFAOYSA-N
XLogP4.19
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2910963) is 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2cccc(Cl)c2)c2c1C(c1ccccc1F)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is KQBCKIMRFIEKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O/c1-11-17-18(14-7-2-3-8-16(14)22)15(10-23)19(24)27-20(17)26(25-11)13-6-4-5-12(21)9-13/h2-9,18H,24H2,1H3.
What are the key properties of 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 380.81 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2910963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).