4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide

C21H28N4O2 — CID 99983340

IUPAC4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)N1CCCCCC1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H28N4O2/c1-17(18-15-22-25(16-18)19-9-5-4-6-10-19)23-20(26)11-12-21(27)24-13-7-2-3-8-14-24/h4-6,9-10,15-17H,2-3,7-8,11-14H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyZENIRVQPEPGQLA-KRWDZBQOSA-N
MW368.48 g/mol
LogP3.23
Rot. Bonds6

About 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide

4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide (PubChem CID 99983340) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide
PubChem CID99983340
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)N1CCCCCC1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H28N4O2/c1-17(18-15-22-25(16-18)19-9-5-4-6-10-19)23-20(26)11-12-21(27)24-13-7-2-3-8-14-24/h4-6,9-10,15-17H,2-3,7-8,11-14H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyZENIRVQPEPGQLA-KRWDZBQOSA-N
XLogP3.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-yl)-N-[(1S)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]propanamide
CID 125175106
4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenylethyl]butanamide
CID 40719548
(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 63650204
8-methyl-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 126434651
methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate
CID 81471467
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640
3-(methylamino)-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 65236429
N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-2-[4-[(2-phenylsulfanylacetyl)amino]pyrazol-1-yl]acetamide
CID 26275525
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
CID 52810285
2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanol
CID 81302041
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 110278820
N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-1H-imidazole-5-carboxamide
CID 99974325

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The IUPAC name of 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide (CID 99983340) is 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The canonical SMILES for 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide is C[C@H](NC(=O)CCC(=O)N1CCCCCC1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide?
The InChIKey is ZENIRVQPEPGQLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-17(18-15-22-25(16-18)19-9-5-4-6-10-19)23-20(26)11-12-21(27)24-13-7-2-3-8-14-24/h4-6,9-10,15-17H,2-3,7-8,11-14H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide?
4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide has a molecular weight of 368.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 99983340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).