1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine

C7H9F3N4O2 — CID 103079908

IUPAC1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c1-13-4-5(14(15)16)6(12-13)11-3-2-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyZVJCJSKZCGIOQI-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.69
Rot. Bonds4

About 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine

1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine (PubChem CID 103079908) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine
PubChem CID103079908
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c1-13-4-5(14(15)16)6(12-13)11-3-2-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyZVJCJSKZCGIOQI-UHFFFAOYSA-N
XLogP1.69
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-Methyl-4-nitro-1H-pyrazol-5-amine
CID 588382
1H-Pyrazol-4-amine, 1-methyl-5-nitro-
CID 588333
1-Methyl-3-nitro-1H-pyrazol-4-amine
CID 588356
1-Ethyl-4-nitrosopyrazol-5-amine;hydrochloride
CID 353773
1-ethyl-4-nitroso-1H-pyrazol-5-amine
CID 353774
1-Dimethylamino-4-nitroso-3-trifluoroacetamidopyrazole
CID 15121609
5-Methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4275264
3-Trifluoroacetylamino-1-methyl-4-nitropyrazol
CID 19990242
2,2,2-trifluoro-N-(2-methyl-4-nitropyrazol-3-yl)acetamide
CID 19990250
1-(2-fluoroethyl)-4-nitroso-1H-pyrazol-5-amine
CID 21904559
(S)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464744
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine (CID 103079908) is 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCCC(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine?
The InChIKey is ZVJCJSKZCGIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-13-4-5(14(15)16)6(12-13)11-3-2-7(8,9)10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine?
1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine has a molecular weight of 238.17 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(3,3,3-trifluoropropyl)pyrazol-3-amine is sourced from PubChem (CID 103079908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).