methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate

C15H16N4O5 — CID 30183319

IUPACmethyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccnn2C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5/c1-9(2)18-13(4-5-16-18)17-14(20)10-6-11(15(21)24-3)8-12(7-10)19(22)23/h4-9H,1-3H3,(H,17,20)
InChIKeyYRWXQPJHSMIZGN-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.41
Rot. Bonds5

About methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate

methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate (PubChem CID 30183319) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
PubChem CID30183319
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Namemethyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccnn2C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5/c1-9(2)18-13(4-5-16-18)17-14(20)10-6-11(15(21)24-3)8-12(7-10)19(22)23/h4-9H,1-3H3,(H,17,20)
InChIKeyYRWXQPJHSMIZGN-UHFFFAOYSA-N
XLogP2.41
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.41
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-[(2-cyclohexylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 51145863
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 43377509
4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30181993
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 30182851
methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
CID 30887094
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate (CID 30183319) is methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccnn2C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate?
The InChIKey is YRWXQPJHSMIZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9(2)18-13(4-5-16-18)17-14(20)10-6-11(15(21)24-3)8-12(7-10)19(22)23/h4-9H,1-3H3,(H,17,20).
What are the key properties of methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate?
methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate has a molecular weight of 332.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate is sourced from PubChem (CID 30183319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).