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

C20H13F6N5O2 — CID 171093785

IUPAC1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2CNC3=O)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N5O2/c1-31-16(18(33)29-9-5-6-27-13(7-9)19(21,22)23)14(20(24,25)26)15(30-31)10-3-2-4-11-12(10)8-28-17(11)32/h2-7H,8H2,1H3,(H,28,32)(H,27,29,33)
InChIKeyXRZMNZRFZOLCEQ-UHFFFAOYSA-N
MW469.35 g/mol
LogP4.02
Rot. Bonds3

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

1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093785) has the molecular formula C20H13F6N5O2 and a molecular weight of 469.35 g/mol. Its IUPAC name is 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
PubChem CID171093785
Molecular FormulaC20H13F6N5O2
Molecular Weight469.35 g/mol
Exact Mass469.10
IUPAC Name1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2CNC3=O)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N5O2/c1-31-16(18(33)29-9-5-6-27-13(7-9)19(21,22)23)14(20(24,25)26)15(30-31)10-3-2-4-11-12(10)8-28-17(11)32/h2-7H,8H2,1H3,(H,28,32)(H,27,29,33)
InChIKeyXRZMNZRFZOLCEQ-UHFFFAOYSA-N
XLogP4.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093785) is 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is Cn1nc(-c2cccc3c2CNC3=O)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is XRZMNZRFZOLCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O2/c1-31-16(18(33)29-9-5-6-27-13(7-9)19(21,22)23)14(20(24,25)26)15(30-31)10-3-2-4-11-12(10)8-28-17(11)32/h2-7H,8H2,1H3,(H,28,32)(H,27,29,33).
What are the key properties of 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 469.35 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-oxo-2,3-dihydroisoindol-4-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).