ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate

C17H20F2N2O3 — CID 155311287

IUPACethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1C(C)C
InChIInChI=1S/C17H20F2N2O3/c1-5-23-16(22)14-11(4)20-21(15(14)10(2)3)12-6-8-13(9-7-12)24-17(18)19/h6-10,17H,5H2,1-4H3
InChIKeyNKTOKXUVQQEXCB-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.08
Rot. Bonds6

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

ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate (PubChem CID 155311287) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate
PubChem CID155311287
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1C(C)C
InChIInChI=1S/C17H20F2N2O3/c1-5-23-16(22)14-11(4)20-21(15(14)10(2)3)12-6-8-13(9-7-12)24-17(18)19/h6-10,17H,5H2,1-4H3
InChIKeyNKTOKXUVQQEXCB-UHFFFAOYSA-N
XLogP4.08
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.08
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-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate (CID 155311287) is ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)cc2)c1C(C)C.
What is the InChIKey of ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is NKTOKXUVQQEXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-5-23-16(22)14-11(4)20-21(15(14)10(2)3)12-6-8-13(9-7-12)24-17(18)19/h6-10,17H,5H2,1-4H3.
What are the key properties of ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate?
ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 338.35 g/mol, XLogP of 4.08, 6 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-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 155311287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).