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

C18H16F4N6O3 — CID 19568287

IUPAC2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
InChIInChI=1S/C18H16F4N6O3/c1-9(6-27-10(2)3-15(25-27)28(30)31)18(29)24-11-5-23-26(7-11)8-12-13(19)4-14(20)17(22)16(12)21/h3-5,7,9H,6,8H2,1-2H3,(H,24,29)
InChIKeyOULGDWUZUOUZLO-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.18
Rot. Bonds7

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

2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19568287) has the molecular formula C18H16F4N6O3 and a molecular weight of 440.36 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
PubChem CID19568287
Molecular FormulaC18H16F4N6O3
Molecular Weight440.36 g/mol
Exact Mass440.12
IUPAC Name2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
InChIInChI=1S/C18H16F4N6O3/c1-9(6-27-10(2)3-15(25-27)28(30)31)18(29)24-11-5-23-26(7-11)8-12-13(19)4-14(20)17(22)16(12)21/h3-5,7,9H,6,8H2,1-2H3,(H,24,29)
InChIKeyOULGDWUZUOUZLO-UHFFFAOYSA-N
XLogP3.18
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.18
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-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539860
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568102
N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19297612
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4867115
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19395579
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19549537
N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4775008
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566652
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The IUPAC name of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (CID 19568287) is 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1.
What is the InChIKey of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The InChIKey is OULGDWUZUOUZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O3/c1-9(6-27-10(2)3-15(25-27)28(30)31)18(29)24-11-5-23-26(7-11)8-12-13(19)4-14(20)17(22)16(12)21/h3-5,7,9H,6,8H2,1-2H3,(H,24,29).
What are the key properties of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 440.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19568287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).