5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C21H14ClF3N6O2 — CID 12056763

IUPAC5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H14ClF3N6O2/c22-15-3-1-14(2-4-15)19-18(30-11-13(9-26)10-27-30)12-31(29-19)20(32)28-16-5-7-17(8-6-16)33-21(23,24)25/h1-8,10-11,18H,12H2,(H,28,32)
InChIKeyMOTWVEPAOPIRQP-UHFFFAOYSA-N
MW474.83 g/mol
LogP4.80
Rot. Bonds4

About 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 12056763) has the molecular formula C21H14ClF3N6O2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID12056763
Molecular FormulaC21H14ClF3N6O2
Molecular Weight474.83 g/mol
Exact Mass474.08
IUPAC Name5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H14ClF3N6O2/c22-15-3-1-14(2-4-15)19-18(30-11-13(9-26)10-27-30)12-31(29-19)20(32)28-16-5-7-17(8-6-16)33-21(23,24)25/h1-8,10-11,18H,12H2,(H,28,32)
InChIKeyMOTWVEPAOPIRQP-UHFFFAOYSA-N
XLogP4.80
TPSA95.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 12056763) is 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is N#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is MOTWVEPAOPIRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2/c22-15-3-1-14(2-4-15)19-18(30-11-13(9-26)10-27-30)12-31(29-19)20(32)28-16-5-7-17(8-6-16)33-21(23,24)25/h1-8,10-11,18H,12H2,(H,28,32).
What are the key properties of 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 474.83 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 12056763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).