N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide

C17H13F5N6O3 — CID 4169927

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F5N6O3/c1-6-15(23-17(29)16-9(28(30)31)5-26(3)25-16)7(2)27(24-6)4-8-10(18)12(20)14(22)13(21)11(8)19/h5H,4H2,1-3H3,(H,23,29)
InChIKeyGLSIEWLSEFVNLA-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.14
Rot. Bonds5

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 4169927) has the molecular formula C17H13F5N6O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID4169927
Molecular FormulaC17H13F5N6O3
Molecular Weight444.32 g/mol
Exact Mass444.10
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F5N6O3/c1-6-15(23-17(29)16-9(28(30)31)5-26(3)25-16)7(2)27(24-6)4-8-10(18)12(20)14(22)13(21)11(8)19/h5H,4H2,1-3H3,(H,23,29)
InChIKeyGLSIEWLSEFVNLA-UHFFFAOYSA-N
XLogP3.14
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 4169927) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is GLSIEWLSEFVNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N6O3/c1-6-15(23-17(29)16-9(28(30)31)5-26(3)25-16)7(2)27(24-6)4-8-10(18)12(20)14(22)13(21)11(8)19/h5H,4H2,1-3H3,(H,23,29).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 444.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4169927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).