3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H25N3O4 — CID 170880723

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-12-15(13(2)22(21-12)14-9-7-6-8-10-14)11-16(17(23)24)20-18(25)26-19(3,4)5/h6-10,16H,11H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyHOOLRWGFXLQFKU-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.01
Rot. Bonds5

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880723) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880723
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-12-15(13(2)22(21-12)14-9-7-6-8-10-14)11-16(17(23)24)20-18(25)26-19(3,4)5/h6-10,16H,11H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyHOOLRWGFXLQFKU-UHFFFAOYSA-N
XLogP3.01
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880391
3-(2-methyl-4-phenylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58589599
tert-butyl N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31794007
tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884699
3-(2-methylnaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880788
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881495
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880723) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1nn(-c2ccccc2)c(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is HOOLRWGFXLQFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12-15(13(2)22(21-12)14-9-7-6-8-10-14)11-16(17(23)24)20-18(25)26-19(3,4)5/h6-10,16H,11H2,1-5H3,(H,20,25)(H,23,24).
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 359.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).