N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

C12H10F3N5O — CID 59855248

IUPACN-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(C(F)(F)F)=NN2)cn1
InChIInChI=1S/C12H10F3N5O/c1-11(5-8(19-20-11)12(13,14)15)10(21)18-7-3-4-9(16-2)17-6-7/h3-4,6,20H,5H2,1H3,(H,18,21)
InChIKeyFPQPRUNTBIWOFP-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.24
Rot. Bonds2

About N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (PubChem CID 59855248) has the molecular formula C12H10F3N5O and a molecular weight of 297.24 g/mol. Its IUPAC name is N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
PubChem CID59855248
Molecular FormulaC12H10F3N5O
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC NameN-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CC(C(F)(F)F)=NN2)cn1
InChIInChI=1S/C12H10F3N5O/c1-11(5-8(19-20-11)12(13,14)15)10(21)18-7-3-4-9(16-2)17-6-7/h3-4,6,20H,5H2,1H3,(H,18,21)
InChIKeyFPQPRUNTBIWOFP-UHFFFAOYSA-N
XLogP2.24
TPSA70.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (CID 59855248) is N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is [C-]#[N+]c1ccc(NC(=O)C2(C)CC(C(F)(F)F)=NN2)cn1.
What is the InChIKey of N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The InChIKey is FPQPRUNTBIWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O/c1-11(5-8(19-20-11)12(13,14)15)10(21)18-7-3-4-9(16-2)17-6-7/h3-4,6,20H,5H2,1H3,(H,18,21).
What are the key properties of N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide has a molecular weight of 297.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-isocyano-3-pyridinyl)-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 59855248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).