1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane

C16H20N2O2 — CID 162726747

IUPAC1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane
SMILESC=CCc1cn(Cc2ccccc2)nc1C(=O)O.CC
InChIInChI=1S/C14H14N2O2.C2H6/c1-2-6-12-10-16(15-13(12)14(17)18)9-11-7-4-3-5-8-11;1-2/h2-5,7-8,10H,1,6,9H2,(H,17,18);1-2H3
InChIKeyKOUVBYOVAJIHAC-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.38
Rot. Bonds5

About 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane

1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane (PubChem CID 162726747) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane
PubChem CID162726747
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane
SMILESC=CCc1cn(Cc2ccccc2)nc1C(=O)O.CC
InChIInChI=1S/C14H14N2O2.C2H6/c1-2-6-12-10-16(15-13(12)14(17)18)9-11-7-4-3-5-8-11;1-2/h2-5,7-8,10H,1,6,9H2,(H,17,18);1-2H3
InChIKeyKOUVBYOVAJIHAC-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-prop-2-enylpyrazole-3-carbohydrazide
CID 162772863
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid
CID 135309023
methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate
CID 68761878
2-prop-2-enylbenzoic acid
CID 2752991
ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
CID 22101111
1-benzyl-3-[2-(dimethylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 175986082
4-amino-1-(pyridin-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107344308
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
prop-2-enylbenzene;silicic acid;sulfane
CID 174871791
N-(1-benzyl-4-chloropyrazol-3-yl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263402
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
CID 122046896

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane?
The IUPAC name of 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane (CID 162726747) is 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane.
What is the SMILES notation for 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane?
The canonical SMILES for 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane is C=CCc1cn(Cc2ccccc2)nc1C(=O)O.CC.
What is the InChIKey of 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane?
The InChIKey is KOUVBYOVAJIHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C2H6/c1-2-6-12-10-16(15-13(12)14(17)18)9-11-7-4-3-5-8-11;1-2/h2-5,7-8,10H,1,6,9H2,(H,17,18);1-2H3.
What are the key properties of 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane?
1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane has a molecular weight of 272.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-prop-2-enylpyrazole-3-carboxylic acid;ethane is sourced from PubChem (CID 162726747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).