N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide

C16H16FN5O — CID 126820459

IUPACN-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
SMILESCn1ncc2c1CCCN(C(=O)Nc1cc(C#N)ccc1F)C2
InChIInChI=1S/C16H16FN5O/c1-21-15-3-2-6-22(10-12(15)9-19-21)16(23)20-14-7-11(8-18)4-5-13(14)17/h4-5,7,9H,2-3,6,10H2,1H3,(H,20,23)
InChIKeyNXRNWICYWLZBTA-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.41
Rot. Bonds1

About N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide

N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide (PubChem CID 126820459) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
PubChem CID126820459
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC NameN-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
SMILESCn1ncc2c1CCCN(C(=O)Nc1cc(C#N)ccc1F)C2
InChIInChI=1S/C16H16FN5O/c1-21-15-3-2-6-22(10-12(15)9-19-21)16(23)20-14-7-11(8-18)4-5-13(14)17/h4-5,7,9H,2-3,6,10H2,1H3,(H,20,23)
InChIKeyNXRNWICYWLZBTA-UHFFFAOYSA-N
XLogP2.41
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide with MolForge

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Related Compounds

N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
CID 167928857
2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
CID 92566458
N-(5-cyano-2-methylphenyl)azepane-1-carboxamide
CID 78983990
(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 95857705
3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile
CID 157015896
N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167915463
(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128717290
3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide
CID 158537950
N-(2,5-difluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140353
7-ethoxy-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94804289

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
The IUPAC name of N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide (CID 126820459) is N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide.
What is the SMILES notation for N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
The canonical SMILES for N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide is Cn1ncc2c1CCCN(C(=O)Nc1cc(C#N)ccc1F)C2.
What is the InChIKey of N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
The InChIKey is NXRNWICYWLZBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-21-15-3-2-6-22(10-12(15)9-19-21)16(23)20-14-7-11(8-18)4-5-13(14)17/h4-5,7,9H,2-3,6,10H2,1H3,(H,20,23).
What are the key properties of N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-fluorophenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide is sourced from PubChem (CID 126820459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).