(3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C25H31Cl2N3O2 — CID 67592131

About (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 67592131) has the molecular formula C25H31Cl2N3O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 67592131
• Molecular Formula: C25H31Cl2N3O2
• Molecular Weight: 476.45 g/mol
• Exact Mass: 475.18
• IUPAC Name: (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
• SMILES: COC1=CCC([C@H]2[C@@H](C)C(C(=O)NC3CCCCCC3)=NN2c2ccc(Cl)cc2Cl)C=C1
• InChI: InChI=1S/C25H31Cl2N3O2/c1-16-23(25(31)28-19-7-5-3-4-6-8-19)29-30(22-14-11-18(26)15-21(22)27)24(16)17-9-12-20(32-2)13-10-17/h9,11-17,19,24H,3-8,10H2,1-2H3,(H,28,31)/t16-,17?,24+/m0/s1
• InChIKey: JDXXSEBKXOWCQG-GMQWRUITSA-N
• XLogP: 6.12
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The IUPAC name of (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 67592131) is (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

What is the SMILES notation for (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The canonical SMILES for (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is COC1=CCC([C@H]2[C@@H](C)C(C(=O)NC3CCCCCC3)=NN2c2ccc(Cl)cc2Cl)C=C1.

What is the InChIKey of (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

The InChIKey is JDXXSEBKXOWCQG-GMQWRUITSA-N. The full InChI is InChI=1S/C25H31Cl2N3O2/c1-16-23(25(31)28-19-7-5-3-4-6-8-19)29-30(22-14-11-18(26)15-21(22)27)24(16)17-9-12-20(32-2)13-10-17/h9,11-17,19,24H,3-8,10H2,1-2H3,(H,28,31)/t16-,17?,24+/m0/s1.

What are the key properties of (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?

(3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cycloheptyl-2-(2,4-dichlorophenyl)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 67592131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).