(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate

C17H14N2O3 — CID 46546914

IUPAC(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
SMILESCOc1ccccc1OC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H14N2O3/c1-21-15-9-5-6-10-16(15)22-17(20)13-11-18-19(12-13)14-7-3-2-4-8-14/h2-12H,1H3
InChIKeyQDVHKKWFIMEGIF-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.10
Rot. Bonds4

About (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate

(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate (PubChem CID 46546914) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
PubChem CID46546914
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
SMILESCOc1ccccc1OC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H14N2O3/c1-21-15-9-5-6-10-16(15)22-17(20)13-11-18-19(12-13)14-7-3-2-4-8-14/h2-12H,1H3
InChIKeyQDVHKKWFIMEGIF-UHFFFAOYSA-N
XLogP3.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate
CID 86998341
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
N-[2-(2-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 27757113
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
2-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 54092453
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 81470345
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate?
The IUPAC name of (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate (CID 46546914) is (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate is COc1ccccc1OC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate?
The InChIKey is QDVHKKWFIMEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-21-15-9-5-6-10-16(15)22-17(20)13-11-18-19(12-13)14-7-3-2-4-8-14/h2-12H,1H3.
What are the key properties of (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate?
(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46546914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).