3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide

C29H18Cl2F3N3O2 — CID 57050063

IUPAC3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C29H18Cl2F3N3O2/c30-21-7-1-18(2-8-21)26-17-37(36-27(26)19-3-9-22(31)10-4-19)28(38)35-23-11-15-25(16-12-23)39-24-13-5-20(6-14-24)29(32,33)34/h1-17H,(H,35,38)
InChIKeyIBHOSWCJTFKANK-UHFFFAOYSA-N
MW568.38 g/mol
LogP9.42
Rot. Bonds5

About 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide

3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide (PubChem CID 57050063) has the molecular formula C29H18Cl2F3N3O2 and a molecular weight of 568.38 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
PubChem CID57050063
Molecular FormulaC29H18Cl2F3N3O2
Molecular Weight568.38 g/mol
Exact Mass567.07
IUPAC Name3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C29H18Cl2F3N3O2/c30-21-7-1-18(2-8-21)26-17-37(36-27(26)19-3-9-22(31)10-4-19)28(38)35-23-11-15-25(16-12-23)39-24-13-5-20(6-14-24)29(32,33)34/h1-17H,(H,35,38)
InChIKeyIBHOSWCJTFKANK-UHFFFAOYSA-N
XLogP9.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.38
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide?
The IUPAC name of 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide (CID 57050063) is 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide?
The canonical SMILES for 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide is O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)n1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide?
The InChIKey is IBHOSWCJTFKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2F3N3O2/c30-21-7-1-18(2-8-21)26-17-37(36-27(26)19-3-9-22(31)10-4-19)28(38)35-23-11-15-25(16-12-23)39-24-13-5-20(6-14-24)29(32,33)34/h1-17H,(H,35,38).
What are the key properties of 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide?
3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide has a molecular weight of 568.38 g/mol, XLogP of 9.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 57050063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).