1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole

C16H17F3N4O2 — CID 133341878

IUPAC1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole
SMILESCn1cc(CC2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)cn1
InChIInChI=1S/C16H17F3N4O2/c1-21-9-12(8-20-21)6-11-4-5-22(10-11)14-3-2-13(16(17,18)19)7-15(14)23(24)25/h2-3,7-9,11H,4-6,10H2,1H3
InChIKeyVLAGWUQFIGCJSX-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.42
Rot. Bonds4

About 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole

1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole (PubChem CID 133341878) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole
PubChem CID133341878
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole
SMILESCn1cc(CC2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)cn1
InChIInChI=1S/C16H17F3N4O2/c1-21-9-12(8-20-21)6-11-4-5-22(10-11)14-3-2-13(16(17,18)19)7-15(14)23(24)25/h2-3,7-9,11H,4-6,10H2,1H3
InChIKeyVLAGWUQFIGCJSX-UHFFFAOYSA-N
XLogP3.42
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
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

4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
CID 133341896
[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133341758
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine
CID 133341964
3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133485116
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole?
The IUPAC name of 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole (CID 133341878) is 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole.
What is the SMILES notation for 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole?
The canonical SMILES for 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole is Cn1cc(CC2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)cn1.
What is the InChIKey of 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole?
The InChIKey is VLAGWUQFIGCJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-21-9-12(8-20-21)6-11-4-5-22(10-11)14-3-2-13(16(17,18)19)7-15(14)23(24)25/h2-3,7-9,11H,4-6,10H2,1H3.
What are the key properties of 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole?
1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole has a molecular weight of 354.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole is sourced from PubChem (CID 133341878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).