(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide

C13H22N4O — CID 164640035

IUPAC(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCCCN1C
InChIInChI=1S/C13H22N4O/c1-10-11(9-17(3)15-10)14-13(18)12-7-5-4-6-8-16(12)2/h9,12H,4-8H2,1-3H3,(H,14,18)/t12-/m0/s1
InChIKeyKDYCDCMUCXNDPW-LBPRGKRZSA-N
MW250.35 g/mol
LogP1.54
Rot. Bonds2

About (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide

(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide (PubChem CID 164640035) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide
PubChem CID164640035
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCCCN1C
InChIInChI=1S/C13H22N4O/c1-10-11(9-17(3)15-10)14-13(18)12-7-5-4-6-8-16(12)2/h9,12H,4-8H2,1-3H3,(H,14,18)/t12-/m0/s1
InChIKeyKDYCDCMUCXNDPW-LBPRGKRZSA-N
XLogP1.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide 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 (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide (CID 164640035) is (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide is Cc1nn(C)cc1NC(=O)[C@@H]1CCCCCN1C.
What is the InChIKey of (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
The InChIKey is KDYCDCMUCXNDPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-11(9-17(3)15-10)14-13(18)12-7-5-4-6-8-16(12)2/h9,12H,4-8H2,1-3H3,(H,14,18)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide?
(2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide has a molecular weight of 250.35 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-dimethylpyrazol-4-yl)-1-methylazepane-2-carboxamide is sourced from PubChem (CID 164640035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).