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

C21H27ClN6O2 — CID 142988273

IUPAC5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCOC(C)CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H27ClN6O2/c1-3-30-15(2)10-11-24-21(25-14-23)28-13-18(27-12-4-5-19(27)29)20(26-28)16-6-8-17(22)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,24,25)
InChIKeyVAZHKVLVNXXCPR-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.59
Rot. Bonds7

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

5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988273) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988273
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCOC(C)CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H27ClN6O2/c1-3-30-15(2)10-11-24-21(25-14-23)28-13-18(27-12-4-5-19(27)29)20(26-28)16-6-8-17(22)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,24,25)
InChIKeyVAZHKVLVNXXCPR-UHFFFAOYSA-N
XLogP2.59
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(4,4,4-trifluorobutyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050658
N-[2-(N'-butyl-N-cyanocarbamimidoyl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050934
N-[5-(4-chlorophenyl)-2-[N-cyano-N'-(2-cyclopropylethyl)carbamimidoyl]-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
CID 127050971
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 11258870
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142680606
5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)-2,2-difluoroethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988310
N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988372
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988392
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988414
5-(4-chlorophenyl)-N-cyano-N'-(2,2-difluoro-2-phenylethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988422
(E)-5-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-5-[3-(1,3-difluoropropan-2-yloxy)propylamino]pent-4-enenitrile
CID 142988423
N'-[2-(3-chlorophenyl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988431

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988273) is 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is CCOC(C)CC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is VAZHKVLVNXXCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-3-30-15(2)10-11-24-21(25-14-23)28-13-18(27-12-4-5-19(27)29)20(26-28)16-6-8-17(22)9-7-16/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 430.94 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyano-N'-(3-ethoxybutyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).