methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate

C16H18N4O5 — CID 5054321

IUPACmethyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N4O5/c1-11-10-14(20(23)24)18-19(11)9-5-8-15(21)17-13-7-4-3-6-12(13)16(22)25-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,21)
InChIKeyCCYJMZWEDUYLGN-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.31
Rot. Bonds7

About methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate

methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate (PubChem CID 5054321) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate
PubChem CID5054321
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Namemethyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N4O5/c1-11-10-14(20(23)24)18-19(11)9-5-8-15(21)17-13-7-4-3-6-12(13)16(22)25-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,21)
InChIKeyCCYJMZWEDUYLGN-UHFFFAOYSA-N
XLogP2.31
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.31
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 2-({[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]carbamoyl}amino)benzoate
CID 16193478
2-[[[(1-Ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester
CID 16193479
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
methyl 2-{[(1-benzyl-3-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 12005080
Methyl 2-({[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]carbamoyl}amino)benzoate
CID 16028456
Methyl 2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)butanamido]benzoate
CID 16000885
Ethyl 2-({[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)ethyl](methyl)carbamoyl}amino)benzoate
CID 16028522
ethyl 2-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)amino]benzoate
CID 16024360
Methyl 2-[[2-(1,3-dimethyl-6-oxo-4-phenylpyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026496
Ethyl 2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
CID 17523262
methyl 2-({4-[2-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]-4-oxobutanoyl}amino)benzoate
CID 46282387
Ethyl 4-[(2,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]benzoate
CID 841384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate?
The IUPAC name of methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate (CID 5054321) is methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate?
The InChIKey is CCYJMZWEDUYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-11-10-14(20(23)24)18-19(11)9-5-8-15(21)17-13-7-4-3-6-12(13)16(22)25-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,21).
What are the key properties of methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate?
methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate has a molecular weight of 346.34 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]benzoate is sourced from PubChem (CID 5054321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).