2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide

C18H30N4O2 — CID 75501149

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)NCC1(C)CCCO1
InChIInChI=1S/C18H30N4O2/c1-13-16(14(2)21-20-13)15-8-5-4-6-10-22(15)17(23)19-12-18(3)9-7-11-24-18/h15H,4-12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyIICDCFOMSQHXMQ-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.22
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide (PubChem CID 75501149) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
PubChem CID75501149
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)NCC1(C)CCCO1
InChIInChI=1S/C18H30N4O2/c1-13-16(14(2)21-20-13)15-8-5-4-6-10-22(15)17(23)19-12-18(3)9-7-11-24-18/h15H,4-12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyIICDCFOMSQHXMQ-UHFFFAOYSA-N
XLogP3.22
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
CID 75475872
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3,3,3-trifluoropropyl)azepane-1-carboxamide
CID 99853243
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 75519025
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrrolidine-1-carboxamide
CID 97158372
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
CID 75501107
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]azepane-1-carboxamide
CID 124885821
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
CID 99820987
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 75499342
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-2-methoxy-3,3-dimethylbutyl]pyrrolidine-1-carboxamide
CID 97333226

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide (CID 75501149) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide is Cc1n[nH]c(C)c1C1CCCCCN1C(=O)NCC1(C)CCCO1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide?
The InChIKey is IICDCFOMSQHXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-16(14(2)21-20-13)15-8-5-4-6-10-22(15)17(23)19-12-18(3)9-7-11-24-18/h15H,4-12H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 75501149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).