5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide

C23H26ClF3N6O — CID 142680606

IUPAC5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CC1CCCC(C(F)(F)F)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClF3N6O/c24-18-8-6-16(7-9-18)21-19(32-10-2-5-20(32)34)13-33(31-21)22(30-14-28)29-12-15-3-1-4-17(11-15)23(25,26)27/h6-9,15,17,19H,1-5,10-13H2,(H,29,30)
InChIKeyIGVBLUTZWLNJCR-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.15
Rot. Bonds4

About 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142680606) has the molecular formula C23H26ClF3N6O and a molecular weight of 494.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142680606
Molecular FormulaC23H26ClF3N6O
Molecular Weight494.95 g/mol
Exact Mass494.18
IUPAC Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CC1CCCC(C(F)(F)F)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClF3N6O/c24-18-8-6-16(7-9-18)21-19(32-10-2-5-20(32)34)13-33(31-21)22(30-14-28)29-12-15-3-1-4-17(11-15)23(25,26)27/h6-9,15,17,19H,1-5,10-13H2,(H,29,30)
InChIKeyIGVBLUTZWLNJCR-UHFFFAOYSA-N
XLogP4.15
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142680606) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CC1CCCC(C(F)(F)F)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is IGVBLUTZWLNJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O/c24-18-8-6-16(7-9-18)21-19(32-10-2-5-20(32)34)13-33(31-21)22(30-14-28)29-12-15-3-1-4-17(11-15)23(25,26)27/h6-9,15,17,19H,1-5,10-13H2,(H,29,30).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 494.95 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142680606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).