1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone

C22H29N5O3 — CID 110164430

IUPAC1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC[C@@H]2O)CC1
InChIInChI=1S/C22H29N5O3/c1-16(28)25-11-13-26(14-12-25)20-7-9-27(10-8-21(20)29)22(30)19-15-18(23-24-19)17-5-3-2-4-6-17/h2-6,15,20-21,29H,7-14H2,1H3,(H,23,24)/t20-,21-/m0/s1
InChIKeyZNTPIXVMIDRDFB-SFTDATJTSA-N
MW411.51 g/mol
LogP1.21
Rot. Bonds3

About 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone

1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone (PubChem CID 110164430) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
PubChem CID110164430
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC[C@@H]2O)CC1
InChIInChI=1S/C22H29N5O3/c1-16(28)25-11-13-26(14-12-25)20-7-9-27(10-8-21(20)29)22(30)19-15-18(23-24-19)17-5-3-2-4-6-17/h2-6,15,20-21,29H,7-14H2,1H3,(H,23,24)/t20-,21-/m0/s1
InChIKeyZNTPIXVMIDRDFB-SFTDATJTSA-N
XLogP1.21
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
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CID 95590134
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
1-[4-[(4S,5S)-5-hydroxy-1-(2-phenyl-1,3-thiazole-4-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164459
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
(3-phenyl-1H-pyrazol-5-yl)-(4-pyridin-2-yloxypiperidin-1-yl)methanone
CID 71798583
N-[(2R)-3-methylbutan-2-yl]-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 52529847
N-(3-methylbutan-2-yl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 51129977
(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 20910987
(3-phenyl-1H-pyrazol-5-yl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone
CID 71799334
N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 110164873

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone (CID 110164430) is 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC[C@@H]2O)CC1.
What is the InChIKey of 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
The InChIKey is ZNTPIXVMIDRDFB-SFTDATJTSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16(28)25-11-13-26(14-12-25)20-7-9-27(10-8-21(20)29)22(30)19-15-18(23-24-19)17-5-3-2-4-6-17/h2-6,15,20-21,29H,7-14H2,1H3,(H,23,24)/t20-,21-/m0/s1.
What are the key properties of 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone has a molecular weight of 411.51 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110164430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).