(1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone

C18H31N3O — CID 124591057

IUPAC(1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone
SMILESCC(C)C[C@@H]1CCCCCN1C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C18H31N3O/c1-14(2)11-16-9-7-6-8-10-20(16)17(22)15-12-19-21(13-15)18(3,4)5/h12-14,16H,6-11H2,1-5H3/t16-/m0/s1
InChIKeySJYOXSNWHANXAV-INIZCTEOSA-N
MW305.47 g/mol
LogP4.07
Rot. Bonds3

About (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone

(1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone (PubChem CID 124591057) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone
PubChem CID124591057
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone
SMILESCC(C)C[C@@H]1CCCCCN1C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C18H31N3O/c1-14(2)11-16-9-7-6-8-10-20(16)17(22)15-12-19-21(13-15)18(3,4)5/h12-14,16H,6-11H2,1-5H3/t16-/m0/s1
InChIKeySJYOXSNWHANXAV-INIZCTEOSA-N
XLogP4.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95339680
(1-tert-butylpyrazol-4-yl)-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95294042
[2-(2-methylpropyl)azepan-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 119042821
(1-ethylpyrazol-4-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 75431671
N-(2-aminoethyl)-1-(1-tert-butylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 119479459
(2S)-2-(2-methylpropyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 97080755
(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107704806
4-[2-(2-methylpropyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 21062067
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 79552839
[(2S)-2-(3-methoxypropyl)piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 96576442
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 125131336
[2-(2-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 79549270

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone (CID 124591057) is (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone is CC(C)C[C@@H]1CCCCCN1C(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone?
The InChIKey is SJYOXSNWHANXAV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N3O/c1-14(2)11-16-9-7-6-8-10-20(16)17(22)15-12-19-21(13-15)18(3,4)5/h12-14,16H,6-11H2,1-5H3/t16-/m0/s1.
What are the key properties of (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone?
(1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone has a molecular weight of 305.47 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-[(2S)-2-(2-methylpropyl)azepan-1-yl]methanone is sourced from PubChem (CID 124591057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).