1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C15H10F4N6O3 — CID 998901

IUPAC1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)n1
InChIInChI=1S/C15H10F4N6O3/c1-23-6-10(25(27)28)14(22-23)15(26)20-11-2-3-24(21-11)5-7-12(18)8(16)4-9(17)13(7)19/h2-4,6H,5H2,1H3,(H,20,21,26)
InChIKeyGJHBUXJQLPSYEO-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.38
Rot. Bonds5

About 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 998901) has the molecular formula C15H10F4N6O3 and a molecular weight of 398.28 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
PubChem CID998901
Molecular FormulaC15H10F4N6O3
Molecular Weight398.28 g/mol
Exact Mass398.08
IUPAC Name1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)n1
InChIInChI=1S/C15H10F4N6O3/c1-23-6-10(25(27)28)14(22-23)15(26)20-11-2-3-24(21-11)5-7-12(18)8(16)4-9(17)13(7)19/h2-4,6H,5H2,1H3,(H,20,21,26)
InChIKeyGJHBUXJQLPSYEO-UHFFFAOYSA-N
XLogP2.38
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 998901) is 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
The InChIKey is GJHBUXJQLPSYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N6O3/c1-23-6-10(25(27)28)14(22-23)15(26)20-11-2-3-24(21-11)5-7-12(18)8(16)4-9(17)13(7)19/h2-4,6H,5H2,1H3,(H,20,21,26).
What are the key properties of 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?
1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 398.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 998901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).