5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C23H21ClF2N6O — CID 142988422

IUPAC5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CC(F)(F)c1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H21ClF2N6O/c24-18-10-8-16(9-11-18)21-19(31-12-4-7-20(31)33)13-32(30-21)22(29-15-27)28-14-23(25,26)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-14H2,(H,28,29)
InChIKeySZLSKIPGTSZWCV-UHFFFAOYSA-N
MW470.91 g/mol
LogP3.57
Rot. Bonds5

About 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988422) has the molecular formula C23H21ClF2N6O and a molecular weight of 470.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988422
Molecular FormulaC23H21ClF2N6O
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Name5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CC(F)(F)c1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H21ClF2N6O/c24-18-10-8-16(9-11-18)21-19(31-12-4-7-20(31)33)13-32(30-21)22(29-15-27)28-14-23(25,26)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-14H2,(H,28,29)
InChIKeySZLSKIPGTSZWCV-UHFFFAOYSA-N
XLogP3.57
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 53.57
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-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988422) is 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CC(F)(F)c1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is SZLSKIPGTSZWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O/c24-18-10-8-16(9-11-18)21-19(31-12-4-7-20(31)33)13-32(30-21)22(29-15-27)28-14-23(25,26)17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-14H2,(H,28,29).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 470.91 g/mol, XLogP of 3.57, 5 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-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).