(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide

C13H22N4O — CID 97456255

IUPAC(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2CCCNCC2)n(C)n1
InChIInChI=1S/C13H22N4O/c1-10-8-12(17(2)16-10)9-15-13(18)11-4-3-6-14-7-5-11/h8,11,14H,3-7,9H2,1-2H3,(H,15,18)/t11-/m1/s1
InChIKeyMVYAPCQRAZDWDO-LLVKDONJSA-N
MW250.35 g/mol
LogP0.73
Rot. Bonds3

About (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide

(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide (PubChem CID 97456255) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
PubChem CID97456255
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
SMILESCc1cc(CNC(=O)[C@@H]2CCCNCC2)n(C)n1
InChIInChI=1S/C13H22N4O/c1-10-8-12(17(2)16-10)9-15-13(18)11-4-3-6-14-7-5-11/h8,11,14H,3-7,9H2,1-2H3,(H,15,18)/t11-/m1/s1
InChIKeyMVYAPCQRAZDWDO-LLVKDONJSA-N
XLogP0.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide;hydrochloride
CID 154900615
cis-(1R,3S)-3-[(2,5-dimethylpyrazol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 74241443
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-[(3S)-piperidin-3-yl]benzamide
CID 99939569
N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]azepane-4-carboxamide
CID 122562699
1-(2,5-dimethylpyrazol-3-yl)-3-piperidin-3-ylpropan-2-one
CID 116564213
N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119861838
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119839235
(3S)-1-[2-(dimethylamino)ethyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97192259
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]azepane-4-carboxamide;dihydrochloride
CID 154903516
(3R)-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 114255871
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
N-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 112669514

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
The IUPAC name of (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide (CID 97456255) is (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide.
What is the SMILES notation for (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
The canonical SMILES for (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide is Cc1cc(CNC(=O)[C@@H]2CCCNCC2)n(C)n1.
What is the InChIKey of (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
The InChIKey is MVYAPCQRAZDWDO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-8-12(17(2)16-10)9-15-13(18)11-4-3-6-14-7-5-11/h8,11,14H,3-7,9H2,1-2H3,(H,15,18)/t11-/m1/s1.
What are the key properties of (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide has a molecular weight of 250.35 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide is sourced from PubChem (CID 97456255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).