ethyl 4-(1-phenylpyrazol-3-yl)butanoate

C15H18N2O2 — CID 102415838

IUPACethyl 4-(1-phenylpyrazol-3-yl)butanoate
SMILESCCOC(=O)CCCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)10-6-7-13-11-12-17(16-13)14-8-4-3-5-9-14/h3-5,8-9,11-12H,2,6-7,10H2,1H3
InChIKeyKUSAIUKMYFOJEL-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.76
Rot. Bonds6

About ethyl 4-(1-phenylpyrazol-3-yl)butanoate

ethyl 4-(1-phenylpyrazol-3-yl)butanoate (PubChem CID 102415838) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 4-(1-phenylpyrazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1-phenylpyrazol-3-yl)butanoate
PubChem CID102415838
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl 4-(1-phenylpyrazol-3-yl)butanoate
SMILESCCOC(=O)CCCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)10-6-7-13-11-12-17(16-13)14-8-4-3-5-9-14/h3-5,8-9,11-12H,2,6-7,10H2,1H3
InChIKeyKUSAIUKMYFOJEL-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-phenyl-1H-pyrazol-3-yl)acetic acid
CID 13036402
Ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218877
1,3-Diphenylpyrazole-4-propionic acid
CID 13661654
Ethyl 2,2-difluoro-2-(2-fluoro-5-pyrazol-1-ylphenyl)acetate
CID 162398856
Ethyl 3-(1-phenylpyrazol-4-yl)iminobutanoate
CID 778685
Ethyl 4-(2-methylpyrazol-3-yl)butanoate
CID 102523556
4-(4-Fluoropyrazol-1-yl)phenylacetic acid ethyl ester
CID 54196653
Ethyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 66919338
Ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 66919360
ethyl 3-{3-isopropyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}propionate
CID 69644350
Ethyl 2-[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetate
CID 70881189
Ethyl 2-fluoro-3-(5-methyl-1-phenylpyrazol-4-yl)propanoate
CID 87260618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-phenylpyrazol-3-yl)butanoate?
The IUPAC name of ethyl 4-(1-phenylpyrazol-3-yl)butanoate (CID 102415838) is ethyl 4-(1-phenylpyrazol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(1-phenylpyrazol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(1-phenylpyrazol-3-yl)butanoate is CCOC(=O)CCCc1ccn(-c2ccccc2)n1.
What is the InChIKey of ethyl 4-(1-phenylpyrazol-3-yl)butanoate?
The InChIKey is KUSAIUKMYFOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-19-15(18)10-6-7-13-11-12-17(16-13)14-8-4-3-5-9-14/h3-5,8-9,11-12H,2,6-7,10H2,1H3.
What are the key properties of ethyl 4-(1-phenylpyrazol-3-yl)butanoate?
ethyl 4-(1-phenylpyrazol-3-yl)butanoate has a molecular weight of 258.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-phenylpyrazol-3-yl)butanoate is sourced from PubChem (CID 102415838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).