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

C18H15F5N6O3 — CID 4140830

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
InChIInChI=1S/C18H15F5N6O3/c1-4-27-6-10(29(31)32)17(26-27)18(30)24-16-7(2)25-28(8(16)3)5-9-11(19)13(21)15(23)14(22)12(9)20/h6H,4-5H2,1-3H3,(H,24,30)
InChIKeyMBSIFXRHXBOCTF-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.62
Rot. Bonds6

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

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 4140830) has the molecular formula C18H15F5N6O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID4140830
Molecular FormulaC18H15F5N6O3
Molecular Weight458.35 g/mol
Exact Mass458.11
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1
InChIInChI=1S/C18H15F5N6O3/c1-4-27-6-10(29(31)32)17(26-27)18(30)24-16-7(2)25-28(8(16)3)5-9-11(19)13(21)15(23)14(22)12(9)20/h6H,4-5H2,1-3H3,(H,24,30)
InChIKeyMBSIFXRHXBOCTF-UHFFFAOYSA-N
XLogP3.62
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.62
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-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 4140830) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-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-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is MBSIFXRHXBOCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N6O3/c1-4-27-6-10(29(31)32)17(26-27)18(30)24-16-7(2)25-28(8(16)3)5-9-11(19)13(21)15(23)14(22)12(9)20/h6H,4-5H2,1-3H3,(H,24,30).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 3.62, 6 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-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4140830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).