3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate

C14H14FN3O4 — CID 75426000

IUPAC3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate
SMILESCn1cc(CCCOC(=O)c2ccc(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H14FN3O4/c1-17-9-10(8-16-17)3-2-6-22-14(19)12-5-4-11(15)7-13(12)18(20)21/h4-5,7-9H,2-3,6H2,1H3
InChIKeyWUOUQHDNLVSFJN-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.26
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate

3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate (PubChem CID 75426000) has the molecular formula C14H14FN3O4 and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate
PubChem CID75426000
Molecular FormulaC14H14FN3O4
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Name3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate
SMILESCn1cc(CCCOC(=O)c2ccc(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H14FN3O4/c1-17-9-10(8-16-17)3-2-6-22-14(19)12-5-4-11(15)7-13(12)18(20)21/h4-5,7-9H,2-3,6H2,1H3
InChIKeyWUOUQHDNLVSFJN-UHFFFAOYSA-N
XLogP2.26
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
Methyl 4-((4-nitro-1H-pyrazol-1-yl)methyl)benzoate
CID 621410
Methyl 3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 591194
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1-methyl-6-(2-nitrophenyl)-
CID 3071659
(1-Phenylpyrazol-4-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 32365953
(4-Nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 1323978
Ethyl 3-(2-methylpropyl)-1-(3-nitrophenyl)pyrazole-4-carboxylate
CID 134136940
Ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237
ethyl 1-methyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 14003898
1-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
CID 43324439
Methyl 2-pyrazol-1-ylbenzoate
CID 91621775
Methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate
CID 135064271

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate?
The IUPAC name of 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate (CID 75426000) is 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate is Cn1cc(CCCOC(=O)c2ccc(F)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate?
The InChIKey is WUOUQHDNLVSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4/c1-17-9-10(8-16-17)3-2-6-22-14(19)12-5-4-11(15)7-13(12)18(20)21/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate?
3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate has a molecular weight of 307.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)propyl 4-fluoro-2-nitrobenzoate is sourced from PubChem (CID 75426000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).