N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide

C12H20N4O — CID 82873870

IUPACN-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide
SMILESCn1ccc(CNC(=O)C2CCCCCN2)n1
InChIInChI=1S/C12H20N4O/c1-16-8-6-10(15-16)9-14-12(17)11-5-3-2-4-7-13-11/h6,8,11,13H,2-5,7,9H2,1H3,(H,14,17)
InChIKeyYUNLLUOBXXYRSR-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.57
Rot. Bonds3

About N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide

N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide (PubChem CID 82873870) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide
PubChem CID82873870
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide
SMILESCn1ccc(CNC(=O)C2CCCCCN2)n1
InChIInChI=1S/C12H20N4O/c1-16-8-6-10(15-16)9-14-12(17)11-5-3-2-4-7-13-11/h6,8,11,13H,2-5,7,9H2,1H3,(H,14,17)
InChIKeyYUNLLUOBXXYRSR-UHFFFAOYSA-N
XLogP0.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperidine-2-carboxamide
CID 119302636
N-[(1-methylimidazol-2-yl)methyl]azepane-2-carboxamide
CID 64568957
N-(pyridin-2-ylmethyl)azocane-2-carboxamide
CID 114240037
N-[(1-methylpyrazol-3-yl)methyl]-5-oxopiperazine-2-carboxamide
CID 107437406
N-[(1-methylimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 63293631
(2R)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide
CID 93429180
(2S)-N-[(1-methylpyrazol-3-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 82873992
N-(1,2-oxazol-3-ylmethyl)piperidine-2-carboxamide
CID 81170885
N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 61285801
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-2-carboxamide
CID 79236153
(2S)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119725181
(2R)-N-(1H-pyrrol-3-ylmethyl)piperidine-2-carboxamide
CID 106384933

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide (CID 82873870) is N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide is Cn1ccc(CNC(=O)C2CCCCCN2)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide?
The InChIKey is YUNLLUOBXXYRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-16-8-6-10(15-16)9-14-12(17)11-5-3-2-4-7-13-11/h6,8,11,13H,2-5,7,9H2,1H3,(H,14,17).
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide?
N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide has a molecular weight of 236.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 82873870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).