1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide

C25H29ClN4O4 — CID 93227883

About 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide

1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 93227883) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
• PubChem CID: 93227883
• Molecular Formula: C25H29ClN4O4
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.19
• IUPAC Name: 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCC(C(N)=O)CC2)c(OC)c1
• InChI: InChI=1S/C25H29ClN4O4/c1-33-17-7-8-19(23(13-17)34-2)22-14-21(18-5-3-4-6-20(18)26)28-30(22)24(31)15-29-11-9-16(10-12-29)25(27)32/h3-8,13,16,22H,9-12,14-15H2,1-2H3,(H2,27,32)/t22-/m0/s1
• InChIKey: INEVWAAJVIJLGV-QFIPXVFZSA-N
• XLogP: 3.23
• TPSA: 97.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide (CID 93227883) is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide is COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCC(C(N)=O)CC2)c(OC)c1.

What is the InChIKey of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide?

The InChIKey is INEVWAAJVIJLGV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-33-17-7-8-19(23(13-17)34-2)22-14-21(18-5-3-4-6-20(18)26)28-30(22)24(31)15-29-11-9-16(10-12-29)25(27)32/h3-8,13,16,22H,9-12,14-15H2,1-2H3,(H2,27,32)/t22-/m0/s1.

What are the key properties of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide?

1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 484.98 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 93227883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).