1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine

C13H12F3N5O2 — CID 125420689

IUPAC1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
SMILESCn1nc(N)c2c1CN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C2
InChIInChI=1S/C13H12F3N5O2/c1-19-11-6-20(5-8(11)12(17)18-19)9-3-2-7(13(14,15)16)4-10(9)21(22)23/h2-4H,5-6H2,1H3,(H2,17,18)
InChIKeyNRHBOTCYVPIGJE-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.45
Rot. Bonds2

About 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine

1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine (PubChem CID 125420689) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
PubChem CID125420689
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
SMILESCn1nc(N)c2c1CN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C2
InChIInChI=1S/C13H12F3N5O2/c1-19-11-6-20(5-8(11)12(17)18-19)9-3-2-7(13(14,15)16)4-10(9)21(22)23/h2-4H,5-6H2,1H3,(H2,17,18)
InChIKeyNRHBOTCYVPIGJE-UHFFFAOYSA-N
XLogP2.45
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
The IUPAC name of 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine (CID 125420689) is 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine.
What is the SMILES notation for 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
The canonical SMILES for 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine is Cn1nc(N)c2c1CN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C2.
What is the InChIKey of 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
The InChIKey is NRHBOTCYVPIGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c1-19-11-6-20(5-8(11)12(17)18-19)9-3-2-7(13(14,15)16)4-10(9)21(22)23/h2-4H,5-6H2,1H3,(H2,17,18).
What are the key properties of 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine?
1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine has a molecular weight of 327.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine is sourced from PubChem (CID 125420689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).