2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide

C18H17F3N6O3 — CID 19538883

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H17F3N6O3/c1-11-6-16(27(29)30)24-26(11)12(2)17(28)23-15-8-22-25(10-15)9-13-4-3-5-14(7-13)18(19,20)21/h3-8,10,12H,9H2,1-2H3,(H,23,28)
InChIKeyRQVNOSFCBSROFO-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.56
Rot. Bonds6

About 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide

2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide (PubChem CID 19538883) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
PubChem CID19538883
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H17F3N6O3/c1-11-6-16(27(29)30)24-26(11)12(2)17(28)23-15-8-22-25(10-15)9-13-4-3-5-14(7-13)18(19,20)21/h3-8,10,12H,9H2,1-2H3,(H,23,28)
InChIKeyRQVNOSFCBSROFO-UHFFFAOYSA-N
XLogP3.56
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19537959
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538944
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19567874
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19568648
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534643
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538873
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19532573
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541860
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide (CID 19538883) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
The InChIKey is RQVNOSFCBSROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c1-11-6-16(27(29)30)24-26(11)12(2)17(28)23-15-8-22-25(10-15)9-13-4-3-5-14(7-13)18(19,20)21/h3-8,10,12H,9H2,1-2H3,(H,23,28).
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide has a molecular weight of 422.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19538883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).