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

C21H14F3IN6O2 — CID 12056767

IUPAC4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(I)cc2)c1
InChIInChI=1S/C21H14F3IN6O2/c22-21(23,24)33-17-7-5-16(6-8-17)28-20(32)31-12-18(30-11-13(9-26)10-27-30)19(29-31)14-1-3-15(25)4-2-14/h1-8,10-11,18H,12H2,(H,28,32)
InChIKeyBLGUVUWVVCBINC-UHFFFAOYSA-N
MW566.28 g/mol
LogP4.75
Rot. Bonds4

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

4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 12056767) has the molecular formula C21H14F3IN6O2 and a molecular weight of 566.28 g/mol. Its IUPAC name is 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID12056767
Molecular FormulaC21H14F3IN6O2
Molecular Weight566.28 g/mol
Exact Mass566.02
IUPAC Name4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESN#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(I)cc2)c1
InChIInChI=1S/C21H14F3IN6O2/c22-21(23,24)33-17-7-5-16(6-8-17)28-20(32)31-12-18(30-11-13(9-26)10-27-30)19(29-31)14-1-3-15(25)4-2-14/h1-8,10-11,18H,12H2,(H,28,32)
InChIKeyBLGUVUWVVCBINC-UHFFFAOYSA-N
XLogP4.75
TPSA95.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 12056767) is 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is N#Cc1cnn(C2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)N=C2c2ccc(I)cc2)c1.
What is the InChIKey of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is BLGUVUWVVCBINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3IN6O2/c22-21(23,24)33-17-7-5-16(6-8-17)28-20(32)31-12-18(30-11-13(9-26)10-27-30)19(29-31)14-1-3-15(25)4-2-14/h1-8,10-11,18H,12H2,(H,28,32).
What are the key properties of 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 566.28 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 12056767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).