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

C22H24ClF3N6O — CID 142988414

IUPAC5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\C1CCCC(C(F)(F)F)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H24ClF3N6O/c23-16-8-6-14(7-9-16)20-18(31-10-2-5-19(31)33)12-32(30-20)21(28-13-27)29-17-4-1-3-15(11-17)22(24,25)26/h6-9,15,17-18H,1-5,10-12H2,(H,28,29)
InChIKeyCSZCBWWGYGMSIC-UHFFFAOYSA-N
MW480.92 g/mol
LogP3.90
Rot. Bonds3

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

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988414) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988414
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\C1CCCC(C(F)(F)F)C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H24ClF3N6O/c23-16-8-6-14(7-9-16)20-18(31-10-2-5-19(31)33)12-32(30-20)21(28-13-27)29-17-4-1-3-15(11-17)22(24,25)26/h6-9,15,17-18H,1-5,10-12H2,(H,28,29)
InChIKeyCSZCBWWGYGMSIC-UHFFFAOYSA-N
XLogP3.90
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.90
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]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988414) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-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]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\C1CCCC(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]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is CSZCBWWGYGMSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c23-16-8-6-14(7-9-16)20-18(31-10-2-5-19(31)33)12-32(30-20)21(28-13-27)29-17-4-1-3-15(11-17)22(24,25)26/h6-9,15,17-18H,1-5,10-12H2,(H,28,29).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 480.92 g/mol, XLogP of 3.90, 3 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]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).