5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid

C21H21N3O4 — CID 15288287

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)22-18-16(19(25)26)17(14-10-6-4-7-11-14)23-24(18)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,22,27)(H,25,26)
InChIKeyGHMVOFOYNUHSOJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.58
Rot. Bonds4

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid (PubChem CID 15288287) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid
PubChem CID15288287
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)22-18-16(19(25)26)17(14-10-6-4-7-11-14)23-24(18)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,22,27)(H,25,26)
InChIKeyGHMVOFOYNUHSOJ-UHFFFAOYSA-N
XLogP4.58
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid (CID 15288287) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid?
The InChIKey is GHMVOFOYNUHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,3)28-20(27)22-18-16(19(25)26)17(14-10-6-4-7-11-14)23-24(18)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 15288287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).