2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid

C21H25N3O4 — CID 15986929

IUPAC2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
SMILESCc1c(CC(C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1
InChIInChI=1S/C21H25N3O4/c1-13(20(26)23-19-6-4-3-5-18(19)21(27)28)11-15-12-22-24(14(15)2)16-7-9-17(25)10-8-16/h7-10,12-13,25H,3-6,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyTZGGJKMAPZGDSV-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.09
Rot. Bonds6

About 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid

2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid (PubChem CID 15986929) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
PubChem CID15986929
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid
SMILESCc1c(CC(C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1
InChIInChI=1S/C21H25N3O4/c1-13(20(26)23-19-6-4-3-5-18(19)21(27)28)11-15-12-22-24(14(15)2)16-7-9-17(25)10-8-16/h7-10,12-13,25H,3-6,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyTZGGJKMAPZGDSV-UHFFFAOYSA-N
XLogP3.09
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid (CID 15986929) is 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid is Cc1c(CC(C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1.
What is the InChIKey of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid?
The InChIKey is TZGGJKMAPZGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13(20(26)23-19-6-4-3-5-18(19)21(27)28)11-15-12-22-24(14(15)2)16-7-9-17(25)10-8-16/h7-10,12-13,25H,3-6,11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid?
2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-hydroxyphenyl)-5-methylpyrazol-4-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15986929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).