ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate

C17H18F2N2O3 — CID 155286992

IUPACethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1C1CC1
InChIInChI=1S/C17H18F2N2O3/c1-3-23-16(22)14-10(2)20-21(15(14)11-4-5-11)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,17H,3-5H2,1-2H3
InChIKeyYLIDOCZIQSWHJU-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.84
Rot. Bonds6

About ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate

ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate (PubChem CID 155286992) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
PubChem CID155286992
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Nameethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1C1CC1
InChIInChI=1S/C17H18F2N2O3/c1-3-23-16(22)14-10(2)20-21(15(14)11-4-5-11)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,17H,3-5H2,1-2H3
InChIKeyYLIDOCZIQSWHJU-UHFFFAOYSA-N
XLogP3.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656965
phenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740672
4-methylphenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740670
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 5169045
ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 23646848
tert-butyl 4-[4-(ethoxycarbonyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 16020033
(4-Methoxyphenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2740667
methyl 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 2745837
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-fluorobenzoate
CID 7202265
Ethyl 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 4092364
ethyl 4-acetyl-1-(4-ethoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 1234267
Methyl 1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 89723873

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate (CID 155286992) is ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is YLIDOCZIQSWHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-3-23-16(22)14-10(2)20-21(15(14)11-4-5-11)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,17H,3-5H2,1-2H3.
What are the key properties of ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate?
ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 155286992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).