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

C20H14F6N4O2 — CID 171093570

IUPAC3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2COC3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N4O2/c1-30-17(18(31)28-11-5-6-27-14(7-11)19(21,22)23)15(20(24,25)26)16(29-30)12-4-2-3-10-8-32-9-13(10)12/h2-7H,8-9H2,1H3,(H,27,28,31)
InChIKeyQZJTZQGNYDFPJM-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.80
Rot. Bonds3

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

3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093570) has the molecular formula C20H14F6N4O2 and a molecular weight of 456.35 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
PubChem CID171093570
Molecular FormulaC20H14F6N4O2
Molecular Weight456.35 g/mol
Exact Mass456.10
IUPAC Name3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cccc3c2COC3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N4O2/c1-30-17(18(31)28-11-5-6-27-14(7-11)19(21,22)23)15(20(24,25)26)16(29-30)12-4-2-3-10-8-32-9-13(10)12/h2-7H,8-9H2,1H3,(H,27,28,31)
InChIKeyQZJTZQGNYDFPJM-UHFFFAOYSA-N
XLogP4.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093570) is 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is Cn1nc(-c2cccc3c2COC3)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is QZJTZQGNYDFPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O2/c1-30-17(18(31)28-11-5-6-27-14(7-11)19(21,22)23)15(20(24,25)26)16(29-30)12-4-2-3-10-8-32-9-13(10)12/h2-7H,8-9H2,1H3,(H,27,28,31).
What are the key properties of 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 456.35 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydro-2-benzofuran-4-yl)-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).