[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C20H22ClN3O3 — CID 18158137

IUPAC[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1cnn(Cc2ccccc2Cl)c1)C1=CCCC1
InChIInChI=1S/C20H22ClN3O3/c1-2-24(17-8-4-5-9-17)19(25)14-27-20(26)16-11-22-23(13-16)12-15-7-3-6-10-18(15)21/h3,6-8,10-11,13H,2,4-5,9,12,14H2,1H3
InChIKeyOEGVVEYCKQPSNE-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.66
Rot. Bonds7

About [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 18158137) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID18158137
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1cnn(Cc2ccccc2Cl)c1)C1=CCCC1
InChIInChI=1S/C20H22ClN3O3/c1-2-24(17-8-4-5-9-17)19(25)14-27-20(26)16-11-22-23(13-16)12-15-7-3-6-10-18(15)21/h3,6-8,10-11,13H,2,4-5,9,12,14H2,1H3
InChIKeyOEGVVEYCKQPSNE-UHFFFAOYSA-N
XLogP3.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494892
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 18169852
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 18193721
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18193790
[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42112516
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 38299688
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
(5-methyl-2-oxooxolan-3-yl) 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42887303
N-(3-amino-2,2-dimethylpropyl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 119656188
N-(1-aminopropan-2-yl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119584478

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 18158137) is [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is CCN(C(=O)COC(=O)c1cnn(Cc2ccccc2Cl)c1)C1=CCCC1.
What is the InChIKey of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is OEGVVEYCKQPSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-24(17-8-4-5-9-17)19(25)14-27-20(26)16-11-22-23(13-16)12-15-7-3-6-10-18(15)21/h3,6-8,10-11,13H,2,4-5,9,12,14H2,1H3.
What are the key properties of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 18158137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).