N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

C24H33N5O4 — CID 110164873

IUPACN-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N(C)[C@@H]3CC[C@@H](N4CCN(C(C)=O)CC4)[C@@H]3O)[nH]n2)cc1
InChIInChI=1S/C24H33N5O4/c1-4-33-18-7-5-17(6-8-18)19-15-20(26-25-19)24(32)27(3)21-9-10-22(23(21)31)29-13-11-28(12-14-29)16(2)30/h5-8,15,21-23,31H,4,9-14H2,1-3H3,(H,25,26)/t21-,22-,23-/m1/s1
InChIKeyXZNPWEBHTWTLDH-DNVJHFABSA-N
MW455.56 g/mol
LogP1.60
Rot. Bonds6

About N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 110164873) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID110164873
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC NameN-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N(C)[C@@H]3CC[C@@H](N4CCN(C(C)=O)CC4)[C@@H]3O)[nH]n2)cc1
InChIInChI=1S/C24H33N5O4/c1-4-33-18-7-5-17(6-8-18)19-15-20(26-25-19)24(32)27(3)21-9-10-22(23(21)31)29-13-11-28(12-14-29)16(2)30/h5-8,15,21-23,31H,4,9-14H2,1-3H3,(H,25,26)/t21-,22-,23-/m1/s1
InChIKeyXZNPWEBHTWTLDH-DNVJHFABSA-N
XLogP1.60
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 110165005
azepan-1-yl-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20918147
[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 20918150
1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164430
N-butyl-2-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]acetamide
CID 46920420
(5-bromofuran-2-yl)-[4-[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910902
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 20918176
[4-(cyclopentylmethyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70780803
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70741738
N-[(4-ethoxyphenyl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 71825312

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide (CID 110164873) is N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide is CCOc1ccc(-c2cc(C(=O)N(C)[C@@H]3CC[C@@H](N4CCN(C(C)=O)CC4)[C@@H]3O)[nH]n2)cc1.
What is the InChIKey of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is XZNPWEBHTWTLDH-DNVJHFABSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-4-33-18-7-5-17(6-8-18)19-15-20(26-25-19)24(32)27(3)21-9-10-22(23(21)31)29-13-11-28(12-14-29)16(2)30/h5-8,15,21-23,31H,4,9-14H2,1-3H3,(H,25,26)/t21-,22-,23-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 110164873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).