ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

C24H29ClN4O3 — CID 93227756

IUPACethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1cccn1C
InChIInChI=1S/C24H29ClN4O3/c1-3-32-24(31)21-11-6-7-14-28(21)16-23(30)29-22(20-12-8-13-27(20)2)15-19(26-29)17-9-4-5-10-18(17)25/h4-5,8-10,12-13,21-22H,3,6-7,11,14-16H2,1-2H3/t21-,22+/m1/s1
InChIKeySOADZOZJPAALKJ-YADHBBJMSA-N
MW456.97 g/mol
LogP3.77
Rot. Bonds6

About ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 93227756) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID93227756
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Nameethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1cccn1C
InChIInChI=1S/C24H29ClN4O3/c1-3-32-24(31)21-11-6-7-14-28(21)16-23(30)29-22(20-12-8-13-27(20)2)15-19(26-29)17-9-4-5-10-18(17)25/h4-5,8-10,12-13,21-22H,3,6-7,11,14-16H2,1-2H3/t21-,22+/m1/s1
InChIKeySOADZOZJPAALKJ-YADHBBJMSA-N
XLogP3.77
TPSA67.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030348
ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632379
ethyl (2R)-1-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227710
ethyl (2R)-1-[2-[(3R)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632494
ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632339
ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227986
ethyl (2R)-1-[2-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632392
ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632484
ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030352
ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227604
ethyl (3R)-1-[2-[(3S)-3,5-bis(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226574

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 93227756) is ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1cccn1C.
What is the InChIKey of ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is SOADZOZJPAALKJ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-3-32-24(31)21-11-6-7-14-28(21)16-23(30)29-22(20-12-8-13-27(20)2)15-19(26-29)17-9-4-5-10-18(17)25/h4-5,8-10,12-13,21-22H,3,6-7,11,14-16H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 456.97 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 93227756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).