3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

C40H38F2N10O — CID 158403495

IUPAC3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESC.N#Cc1cccc(N)c1F.N#Cc1cccc(NC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)c1F.c1ccc(-c2n[nH]c3c2CNCC3)cc1
InChIInChI=1S/C20H16FN5O.C12H13N3.C7H5FN2.CH4/c21-18-14(11-22)7-4-8-17(18)23-20(27)26-10-9-16-15(12-26)19(25-24-16)13-5-2-1-3-6-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)14-15-12;8-7-5(4-9)2-1-3-6(7)10;/h1-8H,9-10,12H2,(H,23,27)(H,24,25);1-5,13H,6-8H2,(H,14,15);1-3H,10H2;1H4
InChIKeyGYJWDIOOASLREO-UHFFFAOYSA-N
MW712.81 g/mol
LogP7.32
Rot. Bonds3

About 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (PubChem CID 158403495) has the molecular formula C40H38F2N10O and a molecular weight of 712.81 g/mol. Its IUPAC name is 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
PubChem CID158403495
Molecular FormulaC40H38F2N10O
Molecular Weight712.81 g/mol
Exact Mass712.32
IUPAC Name3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESC.N#Cc1cccc(N)c1F.N#Cc1cccc(NC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)c1F.c1ccc(-c2n[nH]c3c2CNCC3)cc1
InChIInChI=1S/C20H16FN5O.C12H13N3.C7H5FN2.CH4/c21-18-14(11-22)7-4-8-17(18)23-20(27)26-10-9-16-15(12-26)19(25-24-16)13-5-2-1-3-6-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)14-15-12;8-7-5(4-9)2-1-3-6(7)10;/h1-8H,9-10,12H2,(H,23,27)(H,24,25);1-5,13H,6-8H2,(H,14,15);1-3H,10H2;1H4
InChIKeyGYJWDIOOASLREO-UHFFFAOYSA-N
XLogP7.32
TPSA175.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 57.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (CID 158403495) is 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is C.N#Cc1cccc(N)c1F.N#Cc1cccc(NC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)c1F.c1ccc(-c2n[nH]c3c2CNCC3)cc1.
What is the InChIKey of 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The InChIKey is GYJWDIOOASLREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O.C12H13N3.C7H5FN2.CH4/c21-18-14(11-22)7-4-8-17(18)23-20(27)26-10-9-16-15(12-26)19(25-24-16)13-5-2-1-3-6-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)14-15-12;8-7-5(4-9)2-1-3-6(7)10;/h1-8H,9-10,12H2,(H,23,27)(H,24,25);1-5,13H,6-8H2,(H,14,15);1-3H,10H2;1H4.
What are the key properties of 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine has a molecular weight of 712.81 g/mol, XLogP of 7.32, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluorobenzonitrile;N-(3-cyano-2-fluorophenyl)-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 158403495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).