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

C14H12F3N3O2 — CID 138008983

IUPACN-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCn1nc(NC(=O)C2COc3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c1-20-11(14(15,16)17)6-12(19-20)18-13(21)9-7-22-10-5-3-2-4-8(9)10/h2-6,9H,7H2,1H3,(H,18,19,21)
InChIKeyPCHUAXWOBOHQKC-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.55
Rot. Bonds2

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

N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 138008983) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID138008983
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC NameN-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCn1nc(NC(=O)C2COc3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c1-20-11(14(15,16)17)6-12(19-20)18-13(21)9-7-22-10-5-3-2-4-8(9)10/h2-6,9H,7H2,1H3,(H,18,19,21)
InChIKeyPCHUAXWOBOHQKC-UHFFFAOYSA-N
XLogP2.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 138008983) is N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is Cn1nc(NC(=O)C2COc3ccccc32)cc1C(F)(F)F.
What is the InChIKey of N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is PCHUAXWOBOHQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-20-11(14(15,16)17)6-12(19-20)18-13(21)9-7-22-10-5-3-2-4-8(9)10/h2-6,9H,7H2,1H3,(H,18,19,21).
What are the key properties of N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 311.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138008983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).