1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid

C16H20N4O4 — CID 16749343

IUPAC1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid
SMILESCC(C)NC(=O)Nc1c(C(=O)O)cnn1CC(O)c1ccccc1
InChIInChI=1S/C16H20N4O4/c1-10(2)18-16(24)19-14-12(15(22)23)8-17-20(14)9-13(21)11-6-4-3-5-7-11/h3-8,10,13,21H,9H2,1-2H3,(H,22,23)(H2,18,19,24)
InChIKeyPDIVUHDWEOSWKT-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.84
Rot. Bonds6

About 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid

1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid (PubChem CID 16749343) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid
PubChem CID16749343
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid
SMILESCC(C)NC(=O)Nc1c(C(=O)O)cnn1CC(O)c1ccccc1
InChIInChI=1S/C16H20N4O4/c1-10(2)18-16(24)19-14-12(15(22)23)8-17-20(14)9-13(21)11-6-4-3-5-7-11/h3-8,10,13,21H,9H2,1-2H3,(H,22,23)(H2,18,19,24)
InChIKeyPDIVUHDWEOSWKT-UHFFFAOYSA-N
XLogP1.84
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid (CID 16749343) is 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid is CC(C)NC(=O)Nc1c(C(=O)O)cnn1CC(O)c1ccccc1.
What is the InChIKey of 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid?
The InChIKey is PDIVUHDWEOSWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10(2)18-16(24)19-14-12(15(22)23)8-17-20(14)9-13(21)11-6-4-3-5-7-11/h3-8,10,13,21H,9H2,1-2H3,(H,22,23)(H2,18,19,24).
What are the key properties of 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid?
1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylethyl)-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylic acid is sourced from PubChem (CID 16749343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).