N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide

C12H20N4O — CID 79152116

IUPACN-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide
SMILESCN(Cc1cn[nH]c1)C(=O)N1CCCCCC1
InChIInChI=1S/C12H20N4O/c1-15(10-11-8-13-14-9-11)12(17)16-6-4-2-3-5-7-16/h8-9H,2-7,10H2,1H3,(H,13,14)
InChIKeyPBTBQZSDYRXHNS-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.84
Rot. Bonds2

About N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide

N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide (PubChem CID 79152116) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide
PubChem CID79152116
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide
SMILESCN(Cc1cn[nH]c1)C(=O)N1CCCCCC1
InChIInChI=1S/C12H20N4O/c1-15(10-11-8-13-14-9-11)12(17)16-6-4-2-3-5-7-16/h8-9H,2-7,10H2,1H3,(H,13,14)
InChIKeyPBTBQZSDYRXHNS-UHFFFAOYSA-N
XLogP1.84
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978445
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
2-(dimethylamino)-N-methyl-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 102737443
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
1-(aminomethyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)cyclobutane-1-carboxamide
CID 80599035
cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114092383
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 78971404
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
CID 79152022
N,2-dimethyl-3-(methylamino)-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 79202997
3-methyl-2-[[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65226677
N,2,4-trimethyl-N-(1H-pyrazol-4-ylmethyl)-1,3-oxazole-5-carboxamide
CID 79209196

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide?
The IUPAC name of N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide (CID 79152116) is N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide.
What is the SMILES notation for N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide?
The canonical SMILES for N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide is CN(Cc1cn[nH]c1)C(=O)N1CCCCCC1.
What is the InChIKey of N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide?
The InChIKey is PBTBQZSDYRXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-15(10-11-8-13-14-9-11)12(17)16-6-4-2-3-5-7-16/h8-9H,2-7,10H2,1H3,(H,13,14).
What are the key properties of N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide?
N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide has a molecular weight of 236.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-pyrazol-4-ylmethyl)azepane-1-carboxamide is sourced from PubChem (CID 79152116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).