[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

C18H23N3O3 — CID 59151474

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)NC(C)(C)C)[nH]n2)cc1
InChIInChI=1S/C18H23N3O3/c1-11-6-8-13(9-7-11)14-10-15(21-20-14)17(23)24-12(2)16(22)19-18(3,4)5/h6-10,12H,1-5H3,(H,19,22)(H,20,21)
InChIKeyCQHGGMGWVUCJGI-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.85
Rot. Bonds4

About [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 59151474) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID59151474
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)NC(C)(C)C)[nH]n2)cc1
InChIInChI=1S/C18H23N3O3/c1-11-6-8-13(9-7-11)14-10-15(21-20-14)17(23)24-12(2)16(22)19-18(3,4)5/h6-10,12H,1-5H3,(H,19,22)(H,20,21)
InChIKeyCQHGGMGWVUCJGI-UHFFFAOYSA-N
XLogP2.85
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998513
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 30765323
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,6-dimethylquinoline-4-carboxylate
CID 18091676
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 30757345
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995464
3-methyl-2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119170236
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741093
3-(4-methylphenyl)-N-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 19510252
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate (CID 59151474) is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is Cc1ccc(-c2cc(C(=O)OC(C)C(=O)NC(C)(C)C)[nH]n2)cc1.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is CQHGGMGWVUCJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-6-8-13(9-7-11)14-10-15(21-20-14)17(23)24-12(2)16(22)19-18(3,4)5/h6-10,12H,1-5H3,(H,19,22)(H,20,21).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59151474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).