2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide

C15H10F4N6O3 — CID 1000185

IUPAC2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C15H10F4N6O3/c16-10-3-11(17)15(19)9(14(10)18)6-23-2-1-12(22-23)21-13(26)7-24-5-8(4-20-24)25(27)28/h1-5H,6-7H2,(H,21,22,26)
InChIKeyMMKIHSISIJISQF-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.23
Rot. Bonds6

About 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide

2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 1000185) has the molecular formula C15H10F4N6O3 and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID1000185
Molecular FormulaC15H10F4N6O3
Molecular Weight398.28 g/mol
Exact Mass398.08
IUPAC Name2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C15H10F4N6O3/c16-10-3-11(17)15(19)9(14(10)18)6-23-2-1-12(22-23)21-13(26)7-24-5-8(4-20-24)25(27)28/h1-5H,6-7H2,(H,21,22,26)
InChIKeyMMKIHSISIJISQF-UHFFFAOYSA-N
XLogP2.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.23
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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Related Compounds

N-Benzyl-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 841686
3-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 998758
N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 998871
1-methyl-4-nitro-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 998901
3-({4-nitro-1H-pyrazol-1-yl}methyl)-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]benzamide
CID 998947
3-(1-ethyl-1H-pyrazol-4-yl)-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]acrylamide
CID 999008
2-{4-nitro-1H-pyrazol-1-yl}-N-[1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-3-yl]acetamide
CID 1767407
N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-4-nitro-1-methyl-1H-pyrazole-5-carboxamide
CID 843746
N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-4-(3-nitro-1H-pyrazol-1-yl)butanamide
CID 1511640
3-(1-ethyl-1H-pyrazol-4-yl)-N-[1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-3-yl]acrylamide
CID 6208824
N-(1-benzyl-1H-pyrazol-3-yl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 843698
4-nitro-1,3-dimethyl-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 998718

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide (CID 1000185) is 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is MMKIHSISIJISQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N6O3/c16-10-3-11(17)15(19)9(14(10)18)6-23-2-1-12(22-23)21-13(26)7-24-5-8(4-20-24)25(27)28/h1-5H,6-7H2,(H,21,22,26).
What are the key properties of 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide?
2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 398.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 1000185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).