N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H21F3N6O2 — CID 169262890

IUPACN-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOc1cc(-c2nn(C)c(CNC(=O)c3cc(C(F)(F)F)nn3C)c2C)ccn1
InChIInChI=1S/C19H21F3N6O2/c1-5-30-16-8-12(6-7-23-16)17-11(2)14(28(4)26-17)10-24-18(29)13-9-15(19(20,21)22)25-27(13)3/h6-9H,5,10H2,1-4H3,(H,24,29)
InChIKeyJWJYMUBOCKKXKP-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.87
Rot. Bonds6

About N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 169262890) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID169262890
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOc1cc(-c2nn(C)c(CNC(=O)c3cc(C(F)(F)F)nn3C)c2C)ccn1
InChIInChI=1S/C19H21F3N6O2/c1-5-30-16-8-12(6-7-23-16)17-11(2)14(28(4)26-17)10-24-18(29)13-9-15(19(20,21)22)25-27(13)3/h6-9H,5,10H2,1-4H3,(H,24,29)
InChIKeyJWJYMUBOCKKXKP-UHFFFAOYSA-N
XLogP2.87
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 169262890) is N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCOc1cc(-c2nn(C)c(CNC(=O)c3cc(C(F)(F)F)nn3C)c2C)ccn1.
What is the InChIKey of N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JWJYMUBOCKKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-5-30-16-8-12(6-7-23-16)17-11(2)14(28(4)26-17)10-24-18(29)13-9-15(19(20,21)22)25-27(13)3/h6-9H,5,10H2,1-4H3,(H,24,29).
What are the key properties of N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxy-4-pyridinyl)-1,4-dimethylpyrazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 169262890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).