2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide

C28H22ClN5O3 — CID 175240603

IUPAC2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2ccccc2Cl)c1-c1ccccc1C(N)=O
InChIInChI=1S/C28H22ClN5O3/c1-16-23(17(2)34(32-16)18-10-4-3-5-11-18)25-24(19-12-6-7-13-20(19)26(30)35)28(37-33-25)31-27(36)21-14-8-9-15-22(21)29/h3-15H,1-2H3,(H2,30,35)(H,31,36)
InChIKeyRKOVETZFWOIQMG-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.82
Rot. Bonds6

About 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide

2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide (PubChem CID 175240603) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide.

Molecular Properties

Compound Name2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
PubChem CID175240603
Molecular FormulaC28H22ClN5O3
Molecular Weight511.97 g/mol
Exact Mass511.14
IUPAC Name2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2ccccc2Cl)c1-c1ccccc1C(N)=O
InChIInChI=1S/C28H22ClN5O3/c1-16-23(17(2)34(32-16)18-10-4-3-5-11-18)25-24(19-12-6-7-13-20(19)26(30)35)28(37-33-25)31-27(36)21-14-8-9-15-22(21)29/h3-15H,1-2H3,(H2,30,35)(H,31,36)
InChIKeyRKOVETZFWOIQMG-UHFFFAOYSA-N
XLogP5.82
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(3-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
CID 174473837
N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-3,4-dimethoxybenzamide
CID 174473648
N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 174473667
2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
CID 174473755
2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
CID 175242383
N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide
CID 174473651
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid
CID 142774020
5-amino-N-(4-tert-butylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazole-4-carboxamide
CID 90969827
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55363738
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluorobenzamide
CID 51275491
5-[(2,4-dichlorobenzoyl)amino]-3-methyl-1-phenylpyrazole-4-diazonium
CID 10833066

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide?
The IUPAC name of 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide (CID 175240603) is 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide.
What is the SMILES notation for 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide?
The canonical SMILES for 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide is Cc1nn(-c2ccccc2)c(C)c1-c1noc(NC(=O)c2ccccc2Cl)c1-c1ccccc1C(N)=O.
What is the InChIKey of 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide?
The InChIKey is RKOVETZFWOIQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c1-16-23(17(2)34(32-16)18-10-4-3-5-11-18)25-24(19-12-6-7-13-20(19)26(30)35)28(37-33-25)31-27(36)21-14-8-9-15-22(21)29/h3-15H,1-2H3,(H2,30,35)(H,31,36).
What are the key properties of 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide?
2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide has a molecular weight of 511.97 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide is sourced from PubChem (CID 175240603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).