1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide

C22H19F6N3O4 — CID 168890698

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(N)=O)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H19F6N3O4/c1-33-17-6-12(7-18(34-2)19(17)35-3)15-9-16(20(29)32)31(30-15)10-11-4-13(21(23,24)25)8-14(5-11)22(26,27)28/h4-9H,10H2,1-3H3,(H2,29,32)
InChIKeyOKGJJHCSEDDZKH-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.76
Rot. Bonds7

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide (PubChem CID 168890698) has the molecular formula C22H19F6N3O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
PubChem CID168890698
Molecular FormulaC22H19F6N3O4
Molecular Weight503.40 g/mol
Exact Mass503.13
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(N)=O)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H19F6N3O4/c1-33-17-6-12(7-18(34-2)19(17)35-3)15-9-16(20(29)32)31(30-15)10-11-4-13(21(23,24)25)8-14(5-11)22(26,27)28/h4-9H,10H2,1-3H3,(H2,29,32)
InChIKeyOKGJJHCSEDDZKH-UHFFFAOYSA-N
XLogP4.76
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide (CID 168890698) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide is COc1cc(-c2cc(C(N)=O)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is OKGJJHCSEDDZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O4/c1-33-17-6-12(7-18(34-2)19(17)35-3)15-9-16(20(29)32)31(30-15)10-11-4-13(21(23,24)25)8-14(5-11)22(26,27)28/h4-9H,10H2,1-3H3,(H2,29,32).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 503.40 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 168890698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).