N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide

C27H25F6N5O2S — CID 145296822

About N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide

N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide (PubChem CID 145296822) has the molecular formula C27H25F6N5O2S and a molecular weight of 597.59 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
• PubChem CID: 145296822
• Molecular Formula: C27H25F6N5O2S
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.16
• IUPAC Name: N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
• SMILES: CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)NSC2CC2)cc1
• InChI: InChI=1S/C27H25F6N5O2S/c1-15(17-5-7-18(8-6-17)23(39)36-41-20-9-10-20)34-24(40)21-22(27(31,32)33)35-38-12-11-37(25(21)38)14-16-3-2-4-19(13-16)26(28,29)30/h2-8,13,15,20H,9-12,14H2,1H3,(H,34,40)(H,36,39)
• InChIKey: JGAWSZSQOBKPSE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

The IUPAC name of N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide (CID 145296822) is N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide.

What is the SMILES notation for N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

The canonical SMILES for N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)NSC2CC2)cc1.

What is the InChIKey of N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

The InChIKey is JGAWSZSQOBKPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N5O2S/c1-15(17-5-7-18(8-6-17)23(39)36-41-20-9-10-20)34-24(40)21-22(27(31,32)33)35-38-12-11-37(25(21)38)14-16-3-2-4-19(13-16)26(28,29)30/h2-8,13,15,20H,9-12,14H2,1H3,(H,34,40)(H,36,39).

What are the key properties of N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide?

N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide has a molecular weight of 597.59 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(cyclopropylsulfanylcarbamoyl)phenyl]ethyl]-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 145296822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).