1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate

C13H13N3O5 — CID 127262533

IUPAC1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate
SMILESCOc1cc(C(C)OC(=O)c2cn[nH]c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8(21-13(17)10-6-14-15-7-10)9-3-4-11(16(18)19)12(5-9)20-2/h3-8H,1-2H3,(H,14,15)
InChIKeyZCQIAHDSGIGNQA-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.24
Rot. Bonds5

About 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate

1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate (PubChem CID 127262533) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate
PubChem CID127262533
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate
SMILESCOc1cc(C(C)OC(=O)c2cn[nH]c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8(21-13(17)10-6-14-15-7-10)9-3-4-11(16(18)19)12(5-9)20-2/h3-8H,1-2H3,(H,14,15)
InChIKeyZCQIAHDSGIGNQA-UHFFFAOYSA-N
XLogP2.24
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
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'}

Analyze 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
3-methoxy-4-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 115602226
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
CID 175562420
1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
CID 141062498
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 129231949
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate (CID 127262533) is 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate is COc1cc(C(C)OC(=O)c2cn[nH]c2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate?
The InChIKey is ZCQIAHDSGIGNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8(21-13(17)10-6-14-15-7-10)9-3-4-11(16(18)19)12(5-9)20-2/h3-8H,1-2H3,(H,14,15).
What are the key properties of 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate?
1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 127262533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).