methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate

C14H15FN4O4 — CID 133449622

IUPACmethyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C14H15FN4O4/c1-8-12(19(21)22)13(18(2)17-8)16-7-10-6-9(14(20)23-3)4-5-11(10)15/h4-6,16H,7H2,1-3H3
InChIKeyMYVHPTDLKHEBKQ-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.17
Rot. Bonds5

About methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate

methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate (PubChem CID 133449622) has the molecular formula C14H15FN4O4 and a molecular weight of 322.30 g/mol. Its IUPAC name is methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate
PubChem CID133449622
Molecular FormulaC14H15FN4O4
Molecular Weight322.30 g/mol
Exact Mass322.11
IUPAC Namemethyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C14H15FN4O4/c1-8-12(19(21)22)13(18(2)17-8)16-7-10-6-9(14(20)23-3)4-5-11(10)15/h4-6,16H,7H2,1-3H3
InChIKeyMYVHPTDLKHEBKQ-UHFFFAOYSA-N
XLogP2.17
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
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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Related Compounds

methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19283086
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 19291849
(1Z)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-{[(2-fluorophenyl)carbonyl]oxy}ethanimidamide
CID 19588708
[1-Amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]-(2-fluorobenzoyl)oxyazanium
CID 49825892
[[1-Amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate
CID 49825893
[(E)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] 2-fluorobenzoate
CID 51570259
4-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-3-fluorobenzoic acid
CID 63188046
3-[(3,5-Dimethyl-4-nitropyrazol-1-yl)methyl]-4-fluorobenzoic acid
CID 107452081
4-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid
CID 107793430
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 121528032
Methyl 3-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate
CID 133449692

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate (CID 133449622) is methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2c([N+](=O)[O-])c(C)nn2C)c1.
What is the InChIKey of methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate?
The InChIKey is MYVHPTDLKHEBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O4/c1-8-12(19(21)22)13(18(2)17-8)16-7-10-6-9(14(20)23-3)4-5-11(10)15/h4-6,16H,7H2,1-3H3.
What are the key properties of methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate?
methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate has a molecular weight of 322.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).