N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide

C27H21F6N3O3 — CID 142200819

IUPACN-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide
SMILESCC(C)c1cc(Oc2c(C(F)(F)F)cc(NC(=O)c3ccn(-c4ccccc4)n3)cc2C(F)(F)F)ccc1O
InChIInChI=1S/C27H21F6N3O3/c1-15(2)19-14-18(8-9-23(19)37)39-24-20(26(28,29)30)12-16(13-21(24)27(31,32)33)34-25(38)22-10-11-36(35-22)17-6-4-3-5-7-17/h3-15,37H,1-2H3,(H,34,38)
InChIKeyFWAMRIYQVYIFGY-UHFFFAOYSA-N
MW549.47 g/mol
LogP7.78
Rot. Bonds6

About N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide

N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 142200819) has the molecular formula C27H21F6N3O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide
PubChem CID142200819
Molecular FormulaC27H21F6N3O3
Molecular Weight549.47 g/mol
Exact Mass549.15
IUPAC NameN-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide
SMILESCC(C)c1cc(Oc2c(C(F)(F)F)cc(NC(=O)c3ccn(-c4ccccc4)n3)cc2C(F)(F)F)ccc1O
InChIInChI=1S/C27H21F6N3O3/c1-15(2)19-14-18(8-9-23(19)37)39-24-20(26(28,29)30)12-16(13-21(24)27(31,32)33)34-25(38)22-10-11-36(35-22)17-6-4-3-5-7-17/h3-15,37H,1-2H3,(H,34,38)
InChIKeyFWAMRIYQVYIFGY-UHFFFAOYSA-N
XLogP7.78
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide (CID 142200819) is N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide is CC(C)c1cc(Oc2c(C(F)(F)F)cc(NC(=O)c3ccn(-c4ccccc4)n3)cc2C(F)(F)F)ccc1O.
What is the InChIKey of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is FWAMRIYQVYIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O3/c1-15(2)19-14-18(8-9-23(19)37)39-24-20(26(28,29)30)12-16(13-21(24)27(31,32)33)34-25(38)22-10-11-36(35-22)17-6-4-3-5-7-17/h3-15,37H,1-2H3,(H,34,38).
What are the key properties of N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide?
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 549.47 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-bis(trifluoromethyl)phenyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 142200819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).