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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Related Compounds

1-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,4-difluoro-phenyl)-urea
CID 11625339
1-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2,4-difluoro-phenyl)urea
CID 11675550
3-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 171349294
4-[(4-Chlorophenyl)methylamino]-5-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 73507572
5-(4-chloropyrazol-1-yl)-6-(3-cyanophenyl)-N-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 10184823
5-(4-chlorophenyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 11476831
1-[3-(4-Chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea
CID 11603552
1-(3-Chloro-4-fluoro-phenyl)-3-[3-(2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11603775
5-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-6-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 11606605
1-[3-(4-Chloro-2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,4-difluoro-phenyl)-urea
CID 11625940
1-[3-(4-Chloro-2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11654286
1-(4-Chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]urea
CID 11711279

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).