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

C18H26N6O — CID 75501107

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
SMILESCc1nccc(CNC(=O)N2CCCCCC2c2c(C)n[nH]c2C)n1
InChIInChI=1S/C18H26N6O/c1-12-17(13(2)23-22-12)16-7-5-4-6-10-24(16)18(25)20-11-15-8-9-19-14(3)21-15/h8-9,16H,4-7,10-11H2,1-3H3,(H,20,25)(H,22,23)
InChIKeyFLESRRUXJNSMTI-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.95
Rot. Bonds3

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

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide (PubChem CID 75501107) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
PubChem CID75501107
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
SMILESCc1nccc(CNC(=O)N2CCCCCC2c2c(C)n[nH]c2C)n1
InChIInChI=1S/C18H26N6O/c1-12-17(13(2)23-22-12)16-7-5-4-6-10-24(16)18(25)20-11-15-8-9-19-14(3)21-15/h8-9,16H,4-7,10-11H2,1-3H3,(H,20,25)(H,22,23)
InChIKeyFLESRRUXJNSMTI-UHFFFAOYSA-N
XLogP2.95
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
2-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboxamide
CID 47328498
(2R)-2-(1H-indol-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboxamide
CID 98900942
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 75519025
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3,3,3-trifluoropropyl)azepane-1-carboxamide
CID 99853243
(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 99820945
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 75499342
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
CID 75501149
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
CID 75475872
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboxamide
CID 75442499

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide (CID 75501107) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide is Cc1nccc(CNC(=O)N2CCCCCC2c2c(C)n[nH]c2C)n1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide?
The InChIKey is FLESRRUXJNSMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12-17(13(2)23-22-12)16-7-5-4-6-10-24(16)18(25)20-11-15-8-9-19-14(3)21-15/h8-9,16H,4-7,10-11H2,1-3H3,(H,20,25)(H,22,23).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 75501107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).