3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C22H16ClF3N4O2 — CID 15238960

IUPAC3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1N=C(c2ccccc2)CC1c1ccc(Cl)nc1
InChIInChI=1S/C22H16ClF3N4O2/c23-20-11-6-15(13-27-20)19-12-18(14-4-2-1-3-5-14)29-30(19)21(31)28-16-7-9-17(10-8-16)32-22(24,25)26/h1-11,13,19H,12H2,(H,28,31)
InChIKeyOFVNMMFKYIGMFR-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.02
Rot. Bonds4

About 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 15238960) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID15238960
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1N=C(c2ccccc2)CC1c1ccc(Cl)nc1
InChIInChI=1S/C22H16ClF3N4O2/c23-20-11-6-15(13-27-20)19-12-18(14-4-2-1-3-5-14)29-30(19)21(31)28-16-7-9-17(10-8-16)32-22(24,25)26/h1-11,13,19H,12H2,(H,28,31)
InChIKeyOFVNMMFKYIGMFR-UHFFFAOYSA-N
XLogP6.02
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 15238960) is 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1N=C(c2ccccc2)CC1c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is OFVNMMFKYIGMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c23-20-11-6-15(13-27-20)19-12-18(14-4-2-1-3-5-14)29-30(19)21(31)28-16-7-9-17(10-8-16)32-22(24,25)26/h1-11,13,19H,12H2,(H,28,31).
What are the key properties of 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 460.84 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 15238960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).