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

C22H19F6N3O2 — CID 46948389

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]n2)c(C)c1
InChIInChI=1S/C22H19F6N3O2/c1-3-33-16-4-5-17(12(2)6-16)18-10-19(31-30-18)20(32)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h4-10H,3,11H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyICHVQZBNBOEPTK-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.75
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 46948389) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID46948389
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]n2)c(C)c1
InChIInChI=1S/C22H19F6N3O2/c1-3-33-16-4-5-17(12(2)6-16)18-10-19(31-30-18)20(32)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h4-10H,3,11H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyICHVQZBNBOEPTK-UHFFFAOYSA-N
XLogP5.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.75
H-Bond Donors ≤ 52
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-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide (CID 46948389) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide is CCOc1ccc(-c2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]n2)c(C)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ICHVQZBNBOEPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-3-33-16-4-5-17(12(2)6-16)18-10-19(31-30-18)20(32)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h4-10H,3,11H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 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-ethoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46948389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).