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

C13H22N4O — CID 72935590

IUPACN-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
SMILESCc1cc(CNC(=O)C2CCCNCC2)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)
InChIKeyMVYAPCQRAZDWDO-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.73
Rot. Bonds3

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

N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide (PubChem CID 72935590) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
PubChem CID72935590
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
SMILESCc1cc(CNC(=O)C2CCCNCC2)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)
InChIKeyMVYAPCQRAZDWDO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide (CID 72935590) is N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide is Cc1cc(CNC(=O)C2CCCNCC2)n(C)n1.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
The InChIKey is MVYAPCQRAZDWDO-UHFFFAOYSA-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).
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide?
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 N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide is sourced from PubChem (CID 72935590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).