2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C18H24N6O4 — CID 19485722

IUPAC2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCn1cc(NC(=O)Cn2nccc2C(=O)O)c(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C18H24N6O4/c1-2-23-10-13(16(22-23)17(26)20-12-6-4-3-5-7-12)21-15(25)11-24-14(18(27)28)8-9-19-24/h8-10,12H,2-7,11H2,1H3,(H,20,26)(H,21,25)(H,27,28)
InChIKeyDTKJBSLNWLLEAD-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.50
Rot. Bonds7

About 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485722) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485722
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCn1cc(NC(=O)Cn2nccc2C(=O)O)c(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C18H24N6O4/c1-2-23-10-13(16(22-23)17(26)20-12-6-4-3-5-7-12)21-15(25)11-24-14(18(27)28)8-9-19-24/h8-10,12H,2-7,11H2,1H3,(H,20,26)(H,21,25)(H,27,28)
InChIKeyDTKJBSLNWLLEAD-UHFFFAOYSA-N
XLogP1.50
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485722) is 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is CCn1cc(NC(=O)Cn2nccc2C(=O)O)c(C(=O)NC2CCCCC2)n1.
What is the InChIKey of 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is DTKJBSLNWLLEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-2-23-10-13(16(22-23)17(26)20-12-6-4-3-5-7-12)21-15(25)11-24-14(18(27)28)8-9-19-24/h8-10,12H,2-7,11H2,1H3,(H,20,26)(H,21,25)(H,27,28).
What are the key properties of 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).