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

C17H13F5N6O3 — CID 19286857

IUPAC2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCC(C)(C(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H13F5N6O3/c1-17(2,27-6-8(5-23-27)28(30)31)16(29)24-10-3-4-26(25-10)7-9-11(18)13(20)15(22)14(21)12(9)19/h3-6H,7H2,1-2H3,(H,24,25,29)
InChIKeyVPGFHDCMVBJBNM-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.11
Rot. Bonds6

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

2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 19286857) has the molecular formula C17H13F5N6O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID19286857
Molecular FormulaC17H13F5N6O3
Molecular Weight444.32 g/mol
Exact Mass444.10
IUPAC Name2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCC(C)(C(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H13F5N6O3/c1-17(2,27-6-8(5-23-27)28(30)31)16(29)24-10-3-4-26(25-10)7-9-11(18)13(20)15(22)14(21)12(9)19/h3-6H,7H2,1-2H3,(H,24,25,29)
InChIKeyVPGFHDCMVBJBNM-UHFFFAOYSA-N
XLogP3.11
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.11
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

1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 4771199
2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286696
3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286430
3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19337279
4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22205634
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
CID 91943301
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide (CID 19286857) is 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide is CC(C)(C(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is VPGFHDCMVBJBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N6O3/c1-17(2,27-6-8(5-23-27)28(30)31)16(29)24-10-3-4-26(25-10)7-9-11(18)13(20)15(22)14(21)12(9)19/h3-6H,7H2,1-2H3,(H,24,25,29).
What are the key properties of 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide?
2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 444.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 19286857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).