N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide

C12H17N5O — CID 75356223

IUPACN-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)N1CCCCCC1
InChIInChI=1S/C12H17N5O/c1-16-11(10(8-13)9-14-16)15-12(18)17-6-4-2-3-5-7-17/h9H,2-7H2,1H3,(H,15,18)
InChIKeyPMLWLBFKJQBHGO-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.70
Rot. Bonds1

About N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide

N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide (PubChem CID 75356223) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide
PubChem CID75356223
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide
SMILESCn1ncc(C#N)c1NC(=O)N1CCCCCC1
InChIInChI=1S/C12H17N5O/c1-16-11(10(8-13)9-14-16)15-12(18)17-6-4-2-3-5-7-17/h9H,2-7H2,1H3,(H,15,18)
InChIKeyPMLWLBFKJQBHGO-UHFFFAOYSA-N
XLogP1.70
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide (CID 75356223) is N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide is Cn1ncc(C#N)c1NC(=O)N1CCCCCC1.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide?
The InChIKey is PMLWLBFKJQBHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-16-11(10(8-13)9-14-16)15-12(18)17-6-4-2-3-5-7-17/h9H,2-7H2,1H3,(H,15,18).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide?
N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide is sourced from PubChem (CID 75356223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).