ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate

C21H38N2O2 — CID 70581029

IUPACethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCc1cc(C(=O)OCC)n[nH]1
InChIInChI=1S/C21H38N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(23-22-19)21(24)25-4-2/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyUYCKFAPDQGRVQZ-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.22
Rot. Bonds16

About ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate

ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate (PubChem CID 70581029) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
PubChem CID70581029
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Nameethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCc1cc(C(=O)OCC)n[nH]1
InChIInChI=1S/C21H38N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(23-22-19)21(24)25-4-2/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyUYCKFAPDQGRVQZ-UHFFFAOYSA-N
XLogP6.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
CID 54326047
methyl 5-butyl-1H-pyrazole-3-carboxylate
CID 82634404
acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 164570952
(5-methyl-1,2-oxazol-3-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562184
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562305
ethyl 5-[3-[2,2-dimethylpropyl(methyl)silylidene]propyl]-1H-pyrazole-3-carboxylate
CID 150892596
ethyl 5-trimethylsilyl-1H-pyrazole-3-carboxylate
CID 11975148
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55563304
ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274

Frequently Asked Questions

What is the IUPAC name of ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate (CID 70581029) is ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate is CCCCCCCCCCCCCCCc1cc(C(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate?
The InChIKey is UYCKFAPDQGRVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(23-22-19)21(24)25-4-2/h18H,3-17H2,1-2H3,(H,22,23).
What are the key properties of ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate?
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate has a molecular weight of 350.55 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 70581029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).