3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

C12H10N3O4- — CID 5215823

IUPAC3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1cc([N+](=O)[O-])nn1Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)/p-1
InChIKeyIDBOQHVHOATSKD-UHFFFAOYSA-M
MW260.23 g/mol
LogP0.51
Rot. Bonds4

About 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate

3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 5215823) has the molecular formula C12H10N3O4- and a molecular weight of 260.23 g/mol. Its IUPAC name is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
PubChem CID5215823
Molecular FormulaC12H10N3O4-
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1cc([N+](=O)[O-])nn1Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)/p-1
InChIKeyIDBOQHVHOATSKD-UHFFFAOYSA-M
XLogP0.51
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.51
H-Bond Donors ≤ 50
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

3-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-benzoic acid
CID 839868
Methyl 4-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1420608
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
ST008431
CID 683545
Methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate
CID 84599489
4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 840120
N-(Benzoyloxy)-3,5-dimethyl-1H-pyrazole-1-propanimidamide
CID 9581068
Ethyl 4-(3-nitropyrazol-1-yl)benzoate
CID 139095363
1-[(4-Fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2427386
(1Z)-N'-{[(3-methylphenyl)carbonyl]oxy}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
CID 19589727
[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate
CID 51852051

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (CID 5215823) is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is Cc1cc([N+](=O)[O-])nn1Cc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is IDBOQHVHOATSKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 260.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 5215823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).