ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate

C18H22F2N2O3 — CID 163209373

IUPACethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1CC(C)C
InChIInChI=1S/C18H22F2N2O3/c1-5-24-17(23)16-12(4)21-22(15(16)10-11(2)3)13-6-8-14(9-7-13)25-18(19)20/h6-9,11,18H,5,10H2,1-4H3
InChIKeySCKVFMQLJXRDKU-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.16
Rot. Bonds7

About ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate

ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 163209373) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID163209373
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1CC(C)C
InChIInChI=1S/C18H22F2N2O3/c1-5-24-17(23)16-12(4)21-22(15(16)10-11(2)3)13-6-8-14(9-7-13)25-18(19)20/h6-9,11,18H,5,10H2,1-4H3
InChIKeySCKVFMQLJXRDKU-UHFFFAOYSA-N
XLogP4.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate (CID 163209373) is ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1CC(C)C.
What is the InChIKey of ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is SCKVFMQLJXRDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c1-5-24-17(23)16-12(4)21-22(15(16)10-11(2)3)13-6-8-14(9-7-13)25-18(19)20/h6-9,11,18H,5,10H2,1-4H3.
What are the key properties of ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate?
ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 352.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163209373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).