N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide

C20H15F6N3O2 — CID 135894587

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)ccc1-c1cc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C20H15F6N3O2/c1-10-4-14(30)2-3-15(10)16-8-17(29-28-16)18(31)27-9-11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h2-8,30H,9H2,1H3,(H,27,31)(H,28,29)
InChIKeyKJFSRTUHHPCTOF-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.06
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135894587) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135894587
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1cc(O)ccc1-c1cc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C20H15F6N3O2/c1-10-4-14(30)2-3-15(10)16-8-17(29-28-16)18(31)27-9-11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h2-8,30H,9H2,1H3,(H,27,31)(H,28,29)
InChIKeyKJFSRTUHHPCTOF-UHFFFAOYSA-N
XLogP5.06
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide (CID 135894587) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide is Cc1cc(O)ccc1-c1cc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KJFSRTUHHPCTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c1-10-4-14(30)2-3-15(10)16-8-17(29-28-16)18(31)27-9-11-5-12(19(21,22)23)7-13(6-11)20(24,25)26/h2-8,30H,9H2,1H3,(H,27,31)(H,28,29).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135894587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).