2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid

C25H22N4O4 — CID 174473755

IUPAC2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)C2CC2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C25H22N4O4/c1-14-20(15(2)29(27-14)17-8-4-3-5-9-17)22-21(18-10-6-7-11-19(18)25(31)32)24(33-28-22)26-23(30)16-12-13-16/h3-11,16H,12-13H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyVCNMGHPQHDCWOT-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.86
Rot. Bonds6

About 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid

2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid (PubChem CID 174473755) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
PubChem CID174473755
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)C2CC2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C25H22N4O4/c1-14-20(15(2)29(27-14)17-8-4-3-5-9-17)22-21(18-10-6-7-11-19(18)25(31)32)24(33-28-22)26-23(30)16-12-13-16/h3-11,16H,12-13H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyVCNMGHPQHDCWOT-UHFFFAOYSA-N
XLogP4.86
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
The IUPAC name of 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid (CID 174473755) is 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
The canonical SMILES for 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid is Cc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)C2CC2)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
The InChIKey is VCNMGHPQHDCWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-14-20(15(2)29(27-14)17-8-4-3-5-9-17)22-21(18-10-6-7-11-19(18)25(31)32)24(33-28-22)26-23(30)16-12-13-16/h3-11,16H,12-13H2,1-2H3,(H,26,30)(H,31,32).
What are the key properties of 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid?
2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid has a molecular weight of 442.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid is sourced from PubChem (CID 174473755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).