5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide

C24H24ClF3N6O — CID 142988393

About 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide

5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988393) has the molecular formula C24H24ClF3N6O and a molecular weight of 504.94 g/mol. Its IUPAC name is 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988393
• Molecular Formula: C24H24ClF3N6O
• Molecular Weight: 504.94 g/mol
• Exact Mass: 504.17
• IUPAC Name: 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: CC1CC(Cl)=CC=C1C1=NN(/C(=N/Cc2cccc(C(F)(F)F)c2)NC#N)CC1N1CCCC1=O
• InChI: InChI=1S/C24H24ClF3N6O/c1-15-10-18(25)7-8-19(15)22-20(33-9-3-6-21(33)35)13-34(32-22)23(31-14-29)30-12-16-4-2-5-17(11-16)24(26,27)28/h2,4-5,7-8,11,15,20H,3,6,9-10,12-13H2,1H3,(H,30,31)
• InChIKey: XNUKRQSGMVLZJD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988393) is 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide is CC1CC(Cl)=CC=C1C1=NN(/C(=N/Cc2cccc(C(F)(F)F)c2)NC#N)CC1N1CCCC1=O.

What is the InChIKey of 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is XNUKRQSGMVLZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O/c1-15-10-18(25)7-8-19(15)22-20(33-9-3-6-21(33)35)13-34(32-22)23(31-14-29)30-12-16-4-2-5-17(11-16)24(26,27)28/h2,4-5,7-8,11,15,20H,3,6,9-10,12-13H2,1H3,(H,30,31).

What are the key properties of 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?

5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 504.94 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).