3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide

C21H30N4O2 — CID 125175106

IUPAC3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
SMILESCOc1ccc(-n2cc([C@H](C)NC(=O)CCN3CCCCCC3)cn2)cc1
InChIInChI=1S/C21H30N4O2/c1-17(23-21(26)11-14-24-12-5-3-4-6-13-24)18-15-22-25(16-18)19-7-9-20(27-2)10-8-19/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyGRXACOKQMPXYQO-KRWDZBQOSA-N
MW370.50 g/mol
LogP3.32
Rot. Bonds7

About 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide

3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide (PubChem CID 125175106) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
PubChem CID125175106
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
SMILESCOc1ccc(-n2cc([C@H](C)NC(=O)CCN3CCCCCC3)cn2)cc1
InChIInChI=1S/C21H30N4O2/c1-17(23-21(26)11-14-24-12-5-3-4-6-13-24)18-15-22-25(16-18)19-7-9-20(27-2)10-8-19/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyGRXACOKQMPXYQO-KRWDZBQOSA-N
XLogP3.32
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-N-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]butanamide
CID 125164865
3-acetamido-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
CID 125159370
2-ethylsulfanyl-N-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 125159919
2-ethylsulfanyl-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 118760994
2-(2,5-dioxoimidazolidin-1-yl)-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]acetamide
CID 90653845
4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 99983340
3-(azocan-1-yl)-N-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]propanamide
CID 124755036
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
CID 125439129
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
CID 125439130
3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
CID 125444689
N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97124136
1-cyclopropyl-N-[1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172664827

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide?
The IUPAC name of 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide (CID 125175106) is 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide is COc1ccc(-n2cc([C@H](C)NC(=O)CCN3CCCCCC3)cn2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide?
The InChIKey is GRXACOKQMPXYQO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-17(23-21(26)11-14-24-12-5-3-4-6-13-24)18-15-22-25(16-18)19-7-9-20(27-2)10-8-19/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide?
3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide has a molecular weight of 370.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide is sourced from PubChem (CID 125175106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).