3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid

C21H24N4O4 — CID 142774020

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid
SMILESCCC(CC)C(=O)Nc1onc(-c2c(C)nn(-c3ccccc3)c2C)c1C(=O)O
InChIInChI=1S/C21H24N4O4/c1-5-14(6-2)19(26)22-20-17(21(27)28)18(24-29-20)16-12(3)23-25(13(16)4)15-10-8-7-9-11-15/h7-11,14H,5-6H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyCCINSEVSISQHGX-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.22
Rot. Bonds7

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid (PubChem CID 142774020) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid
PubChem CID142774020
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid
SMILESCCC(CC)C(=O)Nc1onc(-c2c(C)nn(-c3ccccc3)c2C)c1C(=O)O
InChIInChI=1S/C21H24N4O4/c1-5-14(6-2)19(26)22-20-17(21(27)28)18(24-29-20)16-12(3)23-25(13(16)4)15-10-8-7-9-11-15/h7-11,14H,5-6H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyCCINSEVSISQHGX-UHFFFAOYSA-N
XLogP4.22
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(3-bromobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
CID 175242383
2-[5-(cyclopropanecarbonylamino)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzoic acid
CID 174473755
5-amino-N-(4-tert-butylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazole-4-carboxamide
CID 90969827
2-[5-[(2-chlorobenzoyl)amino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-4-yl]benzamide
CID 175240603
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
5-amino-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-piperidin-4-yl-1,2-oxazole-4-carboxamide;ethyl formate
CID 174460794
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 90506613
N-[4-(2-carbamoylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 174473667
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 9206070
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-indazole-6-carboxylic acid
CID 39220615
(2S)-N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436816

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid (CID 142774020) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid is CCC(CC)C(=O)Nc1onc(-c2c(C)nn(-c3ccccc3)c2C)c1C(=O)O.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid?
The InChIKey is CCINSEVSISQHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-14(6-2)19(26)22-20-17(21(27)28)18(24-29-20)16-12(3)23-25(13(16)4)15-10-8-7-9-11-15/h7-11,14H,5-6H2,1-4H3,(H,22,26)(H,27,28).
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-(2-ethylbutanoylamino)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 142774020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).