[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

C18H25N5O — CID 75499342

IUPAC[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCCCC2c2c(C)n[nH]c2C)c(C)n1
InChIInChI=1S/C18H25N5O/c1-11-15(10-19-14(4)20-11)18(24)23-9-7-5-6-8-16(23)17-12(2)21-22-13(17)3/h10,16H,5-9H2,1-4H3,(H,21,22)
InChIKeyIULRRFUYMZPJOA-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.19
Rot. Bonds2

About [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 75499342) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID75499342
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCCCC2c2c(C)n[nH]c2C)c(C)n1
InChIInChI=1S/C18H25N5O/c1-11-15(10-19-14(4)20-11)18(24)23-9-7-5-6-8-16(23)17-12(2)21-22-13(17)3/h10,16H,5-9H2,1-4H3,(H,21,22)
InChIKeyIULRRFUYMZPJOA-UHFFFAOYSA-N
XLogP3.19
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-5-methyl-1H-pyridin-4-one
CID 154781366
(2,4-dimethylpyrimidin-5-yl)-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 124953053
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
CID 75501107
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-pyridin-2-ylazepane-1-carboxamide
CID 97158690
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 70764712
(2-cyclopropylpyrimidin-4-yl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 127697773
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
2-[(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-2-oxo-N-pyridin-3-ylacetamide
CID 99636299
(3-chloro-4-ethoxy-5-methoxyphenyl)-[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
CID 100668262
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)pyrrolidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
CID 97249417
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (CID 75499342) is [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CCCCCC2c2c(C)n[nH]c2C)c(C)n1.
What is the InChIKey of [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is IULRRFUYMZPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-11-15(10-19-14(4)20-11)18(24)23-9-7-5-6-8-16(23)17-12(2)21-22-13(17)3/h10,16H,5-9H2,1-4H3,(H,21,22).
What are the key properties of [2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 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)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 75499342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).