2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile

C11H7F3N6O2 — CID 118171212

IUPAC2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C11H7F3N6O2/c1-6-9(20(21)22)10(11(12,13)14)18-19(6)5-8-16-3-7(2-15)4-17-8/h3-4H,5H2,1H3
InChIKeyITTXVVGJLVXANA-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.83
Rot. Bonds3

About 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile

2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 118171212) has the molecular formula C11H7F3N6O2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID118171212
Molecular FormulaC11H7F3N6O2
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Name2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C11H7F3N6O2/c1-6-9(20(21)22)10(11(12,13)14)18-19(6)5-8-16-3-7(2-15)4-17-8/h3-4H,5H2,1H3
InChIKeyITTXVVGJLVXANA-UHFFFAOYSA-N
XLogP1.83
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile (CID 118171212) is 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1ncc(C#N)cn1.
What is the InChIKey of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is ITTXVVGJLVXANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N6O2/c1-6-9(20(21)22)10(11(12,13)14)18-19(6)5-8-16-3-7(2-15)4-17-8/h3-4H,5H2,1H3.
What are the key properties of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile?
2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 312.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118171212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).