2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid

C11H14F3N5O4 — CID 89456569

IUPAC2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid
SMILESCC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C11H14F3N5O4/c1-7-5-16(2-3-17(7)10(20)21)9-8(19(22)23)4-15-18(9)6-11(12,13)14/h4,7H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyCFRLALTXQMTGPN-UHFFFAOYSA-N
MW337.26 g/mol
LogP1.54
Rot. Bonds3

About 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid

2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid (PubChem CID 89456569) has the molecular formula C11H14F3N5O4 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid
PubChem CID89456569
Molecular FormulaC11H14F3N5O4
Molecular Weight337.26 g/mol
Exact Mass337.10
IUPAC Name2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid
SMILESCC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C11H14F3N5O4/c1-7-5-16(2-3-17(7)10(20)21)9-8(19(22)23)4-15-18(9)6-11(12,13)14/h4,7H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyCFRLALTXQMTGPN-UHFFFAOYSA-N
XLogP1.54
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 51.54
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

4-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464755
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
3-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464981
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
2-[5-(3,3-Difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethanol
CID 70801825
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl(methyl)carbamate
CID 86679990
tert-butyl 4-(4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86679993
(+/-)-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperazine
CID 86680080
(+/-) tert-butyl 2-methyl-4-(4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)piperazine-1-carboxylate
CID 86680103
tert-butyl 4-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86712992
tert-Butyl 6,6-difluoro-4-(1-methyl-4-nitro-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86712993
tert-butyl 4-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86712994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid (CID 89456569) is 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid is CC1CN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CCN1C(=O)O.
What is the InChIKey of 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid?
The InChIKey is CFRLALTXQMTGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O4/c1-7-5-16(2-3-17(7)10(20)21)9-8(19(22)23)4-15-18(9)6-11(12,13)14/h4,7H,2-3,5-6H2,1H3,(H,20,21).
What are the key properties of 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid?
2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 337.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 89456569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).