(4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

C21H17N3O3 — CID 16556848

IUPAC(4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C21H17N3O3/c1-26-20-11-14(13-22)7-10-19(20)27-21(25)18-12-17(15-8-9-15)23-24(18)16-5-3-2-4-6-16/h2-7,10-12,15H,8-9H2,1H3
InChIKeyHETVJPFLFBHTEJ-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.85
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate

(4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (PubChem CID 16556848) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
PubChem CID16556848
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C21H17N3O3/c1-26-20-11-14(13-22)7-10-19(20)27-21(25)18-12-17(15-8-9-15)23-24(18)16-5-3-2-4-6-16/h2-7,10-12,15H,8-9H2,1H3
InChIKeyHETVJPFLFBHTEJ-UHFFFAOYSA-N
XLogP3.85
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.85
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

3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-5-carboxamide
CID 9205889
(3-fluorophenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 16557051
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
methyl 4-[[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)-methylamino]methyl]benzoate
CID 37416253
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9327914
dimethyl 5-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
CID 26737011
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 17441475
3-cyclopropyl-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-1-phenylpyrazole-5-carboxamide
CID 16557342
N'-benzoyl-3-cyclopropyl-1-phenylpyrazole-5-carbohydrazide
CID 27555772
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998846
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998845

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate (CID 16556848) is (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is COc1cc(C#N)ccc1OC(=O)c1cc(C2CC2)nn1-c1ccccc1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
The InChIKey is HETVJPFLFBHTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-26-20-11-14(13-22)7-10-19(20)27-21(25)18-12-17(15-8-9-15)23-24(18)16-5-3-2-4-6-16/h2-7,10-12,15H,8-9H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate?
(4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3-cyclopropyl-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 16556848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).