(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone

C13H20BrN3O — CID 97317085

IUPAC(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone
SMILESCC(C)[C@H]1CCCN(C(=O)c2[nH]ncc2Br)CC1
InChIInChI=1S/C13H20BrN3O/c1-9(2)10-4-3-6-17(7-5-10)13(18)12-11(14)8-15-16-12/h8-10H,3-7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyAJTPAFFPMWWQKV-JTQLQIEISA-N
MW314.23 g/mol
LogP3.07
Rot. Bonds2

About (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone

(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone (PubChem CID 97317085) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone
PubChem CID97317085
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone
SMILESCC(C)[C@H]1CCCN(C(=O)c2[nH]ncc2Br)CC1
InChIInChI=1S/C13H20BrN3O/c1-9(2)10-4-3-6-17(7-5-10)13(18)12-11(14)8-15-16-12/h8-10H,3-7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyAJTPAFFPMWWQKV-JTQLQIEISA-N
XLogP3.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone with MolForge

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Related Compounds

(4-bromo-1H-pyrazol-5-yl)-(3-methylpiperidin-1-yl)methanone
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(5-amino-1-methylpyrazol-4-yl)-(4-propan-2-ylazepan-1-yl)methanone
CID 115330917
(4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone
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(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787850
1-(4-bromo-1H-pyrazole-5-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 75463174
(4-amino-1H-pyrazol-5-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112623776
(3-propan-2-ylpyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 115686992
[4-(1-aminoethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63595151
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(4-bromo-1H-pyrazol-5-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514867

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
The IUPAC name of (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone (CID 97317085) is (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone.
What is the SMILES notation for (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
The canonical SMILES for (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone is CC(C)[C@H]1CCCN(C(=O)c2[nH]ncc2Br)CC1.
What is the InChIKey of (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
The InChIKey is AJTPAFFPMWWQKV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9(2)10-4-3-6-17(7-5-10)13(18)12-11(14)8-15-16-12/h8-10H,3-7H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone has a molecular weight of 314.23 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone is sourced from PubChem (CID 97317085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).