(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C20H14F3N3O3 — CID 55513200

IUPAC(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H14F3N3O3/c1-12-16(19(27)29-17-7-6-13(10-24)8-18(17)28-2)11-25-26(12)15-5-3-4-14(9-15)20(21,22)23/h3-9,11H,1-2H3
InChIKeyQWRSPKDFALBSPO-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.30
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 55513200) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID55513200
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC Name(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C20H14F3N3O3/c1-12-16(19(27)29-17-7-6-13(10-24)8-18(17)28-2)11-25-26(12)15-5-3-4-14(9-15)20(21,22)23/h3-9,11H,1-2H3
InChIKeyQWRSPKDFALBSPO-UHFFFAOYSA-N
XLogP4.30
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 18231484
5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 23320436
(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26892097
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 119212172
methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate
CID 56543548
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 91643163
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119360282
N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55674807

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 55513200) is (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is COc1cc(C#N)ccc1OC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is QWRSPKDFALBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c1-12-16(19(27)29-17-7-6-13(10-24)8-18(17)28-2)11-25-26(12)15-5-3-4-14(9-15)20(21,22)23/h3-9,11H,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 401.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55513200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).