1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide

C20H17F4N3O2 — CID 162580171

IUPAC1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc(F)c(-c2ccccc2OCCC(F)(F)F)c1
InChIInChI=1S/C20H17F4N3O2/c1-12-10-17(19(25)28)26-27(12)13-6-7-16(21)15(11-13)14-4-2-3-5-18(14)29-9-8-20(22,23)24/h2-7,10-11H,8-9H2,1H3,(H2,25,28)
InChIKeyXRSLCODTQVCCRI-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 162580171) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID162580171
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc(F)c(-c2ccccc2OCCC(F)(F)F)c1
InChIInChI=1S/C20H17F4N3O2/c1-12-10-17(19(25)28)26-27(12)13-6-7-16(21)15(11-13)14-4-2-3-5-18(14)29-9-8-20(22,23)24/h2-7,10-11H,8-9H2,1H3,(H2,25,28)
InChIKeyXRSLCODTQVCCRI-UHFFFAOYSA-N
XLogP4.42
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 162580171) is 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(N)=O)nn1-c1ccc(F)c(-c2ccccc2OCCC(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is XRSLCODTQVCCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-12-10-17(19(25)28)26-27(12)13-6-7-16(21)15(11-13)14-4-2-3-5-18(14)29-9-8-20(22,23)24/h2-7,10-11H,8-9H2,1H3,(H2,25,28).
What are the key properties of 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 407.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[2-(3,3,3-trifluoropropoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162580171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).