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

C17H14F4N6O3 — CID 19539860

IUPAC3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F4N6O3/c1-9-14(27(29)30)8-25(24-9)3-2-15(28)23-10-5-22-26(6-10)7-11-12(18)4-13(19)17(21)16(11)20/h4-6,8H,2-3,7H2,1H3,(H,23,28)
InChIKeyOOJCGZVDIGMIPO-UHFFFAOYSA-N
MW426.33 g/mol
LogP2.93
Rot. Bonds7

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

3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19539860) has the molecular formula C17H14F4N6O3 and a molecular weight of 426.33 g/mol. Its IUPAC name is 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
PubChem CID19539860
Molecular FormulaC17H14F4N6O3
Molecular Weight426.33 g/mol
Exact Mass426.11
IUPAC Name3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F4N6O3/c1-9-14(27(29)30)8-25(24-9)3-2-15(28)23-10-5-22-26(6-10)7-11-12(18)4-13(19)17(21)16(11)20/h4-6,8H,2-3,7H2,1H3,(H,23,28)
InChIKeyOOJCGZVDIGMIPO-UHFFFAOYSA-N
XLogP2.93
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 52.93
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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Related Compounds

3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568102
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539828
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539553
3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19552086
4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476990
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539977
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568287
N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539994
2,5-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407997
N-(4-fluoro-3-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 87044969
3-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018422

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (CID 19539860) is 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is Cc1nn(CCC(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The InChIKey is OOJCGZVDIGMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O3/c1-9-14(27(29)30)8-25(24-9)3-2-15(28)23-10-5-22-26(6-10)7-11-12(18)4-13(19)17(21)16(11)20/h4-6,8H,2-3,7H2,1H3,(H,23,28).
What are the key properties of 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 426.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19539860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).