3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide

C29H19ClF3N3O3 — CID 57076520

IUPAC3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C29H19ClF3N3O3/c30-20-5-1-19(2-6-20)27-26(18-3-7-21(31)8-4-18)17-36(35-27)29(37)34-22-9-11-23(12-10-22)38-24-13-15-25(16-14-24)39-28(32)33/h1-17,28H,(H,34,37)
InChIKeyCOPBECRLUMMHIC-UHFFFAOYSA-N
MW549.94 g/mol
LogP8.48
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide

3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide (PubChem CID 57076520) has the molecular formula C29H19ClF3N3O3 and a molecular weight of 549.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
PubChem CID57076520
Molecular FormulaC29H19ClF3N3O3
Molecular Weight549.94 g/mol
Exact Mass549.11
IUPAC Name3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C29H19ClF3N3O3/c30-20-5-1-19(2-6-20)27-26(18-3-7-21(31)8-4-18)17-36(35-27)29(37)34-22-9-11-23(12-10-22)38-24-13-15-25(16-14-24)39-28(32)33/h1-17,28H,(H,34,37)
InChIKeyCOPBECRLUMMHIC-UHFFFAOYSA-N
XLogP8.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.94
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide (CID 57076520) is 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide is O=C(Nc1ccc(Oc2ccc(OC(F)F)cc2)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
The InChIKey is COPBECRLUMMHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N3O3/c30-20-5-1-19(2-6-20)27-26(18-3-7-21(31)8-4-18)17-36(35-27)29(37)34-22-9-11-23(12-10-22)38-24-13-15-25(16-14-24)39-28(32)33/h1-17,28H,(H,34,37).
What are the key properties of 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide?
3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide has a molecular weight of 549.94 g/mol, XLogP of 8.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 57076520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).