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

C18H30N4O2 — CID 75475872

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)NCCC1CCCO1
InChIInChI=1S/C18H30N4O2/c1-13-17(14(2)21-20-13)16-8-4-3-5-11-22(16)18(23)19-10-9-15-7-6-12-24-15/h15-16H,3-12H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyRAPBTDRMMFJKMN-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.22
Rot. Bonds4

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

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide (PubChem CID 75475872) 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-(oxolan-2-yl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
PubChem CID75475872
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
SMILESCc1n[nH]c(C)c1C1CCCCCN1C(=O)NCCC1CCCO1
InChIInChI=1S/C18H30N4O2/c1-13-17(14(2)21-20-13)16-8-4-3-5-11-22(16)18(23)19-10-9-15-7-6-12-24-15/h15-16H,3-12H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyRAPBTDRMMFJKMN-UHFFFAOYSA-N
XLogP3.22
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

(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
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
CID 75501149
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrrolidine-1-carboxamide
CID 97158372
(2R)-2-methyl-N-[2-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 95637959
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(oxolan-2-yl)propyl]pyrrolidine-1-carboxamide
CID 84596088
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
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboxamide
CID 75442499
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
CID 99820987

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide (CID 75475872) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide is Cc1n[nH]c(C)c1C1CCCCCN1C(=O)NCCC1CCCO1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide?
The InChIKey is RAPBTDRMMFJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-17(14(2)21-20-13)16-8-4-3-5-11-22(16)18(23)19-10-9-15-7-6-12-24-15/h15-16H,3-12H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 3.22, 4 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-(oxolan-2-yl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 75475872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).