1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one

C18H22ClN3O2 — CID 102567189

IUPAC1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one
SMILESCC(Oc1nn(-c2ccccc2)cc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C18H22ClN3O2/c1-14(18(23)21-11-7-2-3-8-12-21)24-17-16(19)13-22(20-17)15-9-5-4-6-10-15/h4-6,9-10,13-14H,2-3,7-8,11-12H2,1H3
InChIKeyWQDPDIMXWHFAOS-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.70
Rot. Bonds4

About 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one

1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one (PubChem CID 102567189) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one
PubChem CID102567189
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one
SMILESCC(Oc1nn(-c2ccccc2)cc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C18H22ClN3O2/c1-14(18(23)21-11-7-2-3-8-12-21)24-17-16(19)13-22(20-17)15-9-5-4-6-10-15/h4-6,9-10,13-14H,2-3,7-8,11-12H2,1H3
InChIKeyWQDPDIMXWHFAOS-UHFFFAOYSA-N
XLogP3.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-1-morpholin-4-ylpropan-1-one
CID 100829209
(2S)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-cyclopentylpropanamide
CID 100829263
1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one
CID 102567239
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(2-phenylethyl)propanamide
CID 110210597
(2R)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(2-methoxyethyl)propanamide
CID 100829260
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 102567212
(2S)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 100829245
2-(4-methyl-1-phenylpyrazol-3-yl)oxy-1-piperidin-1-ylethanone
CID 100819889
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 102567217
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 102567223
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one (CID 102567189) is 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one is CC(Oc1nn(-c2ccccc2)cc1Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one?
The InChIKey is WQDPDIMXWHFAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-14(18(23)21-11-7-2-3-8-12-21)24-17-16(19)13-22(20-17)15-9-5-4-6-10-15/h4-6,9-10,13-14H,2-3,7-8,11-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one?
1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one has a molecular weight of 347.85 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one is sourced from PubChem (CID 102567189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).