methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate

C14H16N2O3 — CID 137425461

IUPACmethyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(CCOCc2ccccc2)[nH]n1
InChIInChI=1S/C14H16N2O3/c1-18-14(17)13-9-12(15-16-13)7-8-19-10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,15,16)
InChIKeyPUQWCKZOIUJHFI-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.96
Rot. Bonds6

About methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate

methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate (PubChem CID 137425461) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
PubChem CID137425461
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(CCOCc2ccccc2)[nH]n1
InChIInChI=1S/C14H16N2O3/c1-18-14(17)13-9-12(15-16-13)7-8-19-10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,15,16)
InChIKeyPUQWCKZOIUJHFI-UHFFFAOYSA-N
XLogP1.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274
3-O-benzyl 5-O-methyl 1H-pyrazole-3,5-dicarboxylate
CID 91757662
methyl 5-butyl-1H-pyrazole-3-carboxylate
CID 82634404
methyl 5-ethyl-1H-pyrazole-3-carboxylate
CID 43428294
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540
5-[(2-methoxyphenoxy)methyl]-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 56759334
dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate
CID 166152247
N-[(2S)-2-hydroxy-2-phenylethyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 97118692
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
2-methoxy-N-methyl-N-(2-phenylmethoxyethyl)acetamide
CID 130767377
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate (CID 137425461) is methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate is COC(=O)c1cc(CCOCc2ccccc2)[nH]n1.
What is the InChIKey of methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is PUQWCKZOIUJHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-18-14(17)13-9-12(15-16-13)7-8-19-10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,15,16).
What are the key properties of methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate?
methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 137425461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).