3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide

C20H22F3N5O — CID 2812015

IUPAC3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C20H22F3N5O/c1-19(2,3)14-11-13(27(4)25-14)18(29)24-17-15(12-9-7-6-8-10-12)16(20(21,22)23)26-28(17)5/h6-11H,1-5H3,(H,24,29)
InChIKeyBQYAZRDVWQSSDW-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.39
Rot. Bonds3

About 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide (PubChem CID 2812015) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide
PubChem CID2812015
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C20H22F3N5O/c1-19(2,3)14-11-13(27(4)25-14)18(29)24-17-15(12-9-7-6-8-10-12)16(20(21,22)23)26-28(17)5/h6-11H,1-5H3,(H,24,29)
InChIKeyBQYAZRDVWQSSDW-UHFFFAOYSA-N
XLogP4.39
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide (CID 2812015) is 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide?
The InChIKey is BQYAZRDVWQSSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-19(2,3)14-11-13(27(4)25-14)18(29)24-17-15(12-9-7-6-8-10-12)16(20(21,22)23)26-28(17)5/h6-11H,1-5H3,(H,24,29).
What are the key properties of 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 2812015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).