methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate

C12H10N4O6 — CID 3718662

IUPACmethyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H10N4O6/c1-22-12(17)9-4-2-8(3-5-9)6-14-7-10(15(18)19)11(13-14)16(20)21/h2-5,7H,6H2,1H3
InChIKeyCXTVIHXKWSZXPT-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate

methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate (PubChem CID 3718662) has the molecular formula C12H10N4O6 and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate
PubChem CID3718662
Molecular FormulaC12H10N4O6
Molecular Weight306.23 g/mol
Exact Mass306.06
IUPAC Namemethyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H10N4O6/c1-22-12(17)9-4-2-8(3-5-9)6-14-7-10(15(18)19)11(13-14)16(20)21/h2-5,7H,6H2,1H3
InChIKeyCXTVIHXKWSZXPT-UHFFFAOYSA-N
XLogP1.53
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1420608
Methyl 4-((4-nitro-1H-pyrazol-1-yl)methyl)benzoate
CID 621410
Methyl 3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 591194
Methyl 4-((3-nitro-1H-pyrazol-1-yl)methyl)benzoate
CID 615448
4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 585583
ethyl 4-{[(3-nitro-1H-pyrazol-1-yl)acetyl]amino}benzoate
CID 1256540
3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819608
Ethyl 4-(3-nitropyrazol-1-yl)benzoate
CID 139095363
Methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171482
Methyl 3-fluoro-4-(3-nitropyrazol-1-yl)benzoate
CID 177764118
Methyl 4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 590856
4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819614

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate (CID 3718662) is methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc([N+](=O)[O-])c([N+](=O)[O-])n2)cc1.
What is the InChIKey of methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate?
The InChIKey is CXTVIHXKWSZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O6/c1-22-12(17)9-4-2-8(3-5-9)6-14-7-10(15(18)19)11(13-14)16(20)21/h2-5,7H,6H2,1H3.
What are the key properties of methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate?
methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate has a molecular weight of 306.23 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-dinitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 3718662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).