methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate

C16H17N3O4 — CID 167343170

IUPACmethyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-c1cnn(C(C)C2CC2)c1
InChIInChI=1S/C16H17N3O4/c1-10(11-3-4-11)18-9-12(8-17-18)14-6-5-13(19(21)22)7-15(14)16(20)23-2/h5-11H,3-4H2,1-2H3
InChIKeyCBGUFBSXNYUYDB-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.22
Rot. Bonds5

About methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate

methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate (PubChem CID 167343170) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate
PubChem CID167343170
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namemethyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-c1cnn(C(C)C2CC2)c1
InChIInChI=1S/C16H17N3O4/c1-10(11-3-4-11)18-9-12(8-17-18)14-6-5-13(19(21)22)7-15(14)16(20)23-2/h5-11H,3-4H2,1-2H3
InChIKeyCBGUFBSXNYUYDB-UHFFFAOYSA-N
XLogP3.22
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.22
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

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CID 71252214
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
2-methoxycarbonyl-5-nitrobenzoic acid
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1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
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methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate
CID 122619408
4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole
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methyl 2-(3-nitrophenyl)benzoate
CID 11708670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate (CID 167343170) is methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1-c1cnn(C(C)C2CC2)c1.
What is the InChIKey of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate?
The InChIKey is CBGUFBSXNYUYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10(11-3-4-11)18-9-12(8-17-18)14-6-5-13(19(21)22)7-15(14)16(20)23-2/h5-11H,3-4H2,1-2H3.
What are the key properties of methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate?
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-nitrobenzoate is sourced from PubChem (CID 167343170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).