5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide

C23H26ClF3N6O2 — CID 142988506

IUPAC5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESC=CC(F)C(F)(F)COCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClF3N6O2/c1-2-19(25)23(26,27)14-35-12-4-10-29-22(30-15-28)33-13-18(32-11-3-5-20(32)34)21(31-33)16-6-8-17(24)9-7-16/h2,6-9,18-19H,1,3-5,10-14H2,(H,29,30)
InChIKeyZARUUJQDWDQYLW-UHFFFAOYSA-N
MW510.95 g/mol
LogP3.34
Rot. Bonds10

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

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988506) has the molecular formula C23H26ClF3N6O2 and a molecular weight of 510.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988506
Molecular FormulaC23H26ClF3N6O2
Molecular Weight510.95 g/mol
Exact Mass510.18
IUPAC Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESC=CC(F)C(F)(F)COCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClF3N6O2/c1-2-19(25)23(26,27)14-35-12-4-10-29-22(30-15-28)33-13-18(32-11-3-5-20(32)34)21(31-33)16-6-8-17(24)9-7-16/h2,6-9,18-19H,1,3-5,10-14H2,(H,29,30)
InChIKeyZARUUJQDWDQYLW-UHFFFAOYSA-N
XLogP3.34
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988506) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide is C=CC(F)C(F)(F)COCCC/N=C(\NC#N)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-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is ZARUUJQDWDQYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2/c1-2-19(25)23(26,27)14-35-12-4-10-29-22(30-15-28)33-13-18(32-11-3-5-20(32)34)21(31-33)16-6-8-17(24)9-7-16/h2,6-9,18-19H,1,3-5,10-14H2,(H,29,30).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 510.95 g/mol, XLogP of 3.34, 10 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-4-(2-oxopyrrolidin-1-yl)-N'-[3-(2,2,3-trifluoropent-4-enoxy)propyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).