3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid

C17H21N3O4 — CID 135017164

IUPAC3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc(C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O4/c1-11(18-16(23)24-17(2,3)4)13-10-14(15(21)22)20(19-13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,18,23)(H,21,22)/t11-/m0/s1
InChIKeyLUTOIMMFFUFRTD-NSHDSACASA-N
MW331.37 g/mol
LogP3.16
Rot. Bonds4

About 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid

3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid (PubChem CID 135017164) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
PubChem CID135017164
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1cc(C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O4/c1-11(18-16(23)24-17(2,3)4)13-10-14(15(21)22)20(19-13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,18,23)(H,21,22)/t11-/m0/s1
InChIKeyLUTOIMMFFUFRTD-NSHDSACASA-N
XLogP3.16
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 77456126
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[(2S)-1-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxypropan-2-yl]carbamate
CID 131749930
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880723
tert-butyl N-[1-(1,8-naphthyridin-2-yl)ethyl]carbamate
CID 57185264
tert-butyl N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-2-hydroxyethyl]carbamate
CID 102237853
dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 135016445
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid (CID 135017164) is 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)c1cc(C(=O)O)n(-c2ccccc2)n1.
What is the InChIKey of 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid?
The InChIKey is LUTOIMMFFUFRTD-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(18-16(23)24-17(2,3)4)13-10-14(15(21)22)20(19-13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,18,23)(H,21,22)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid?
3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 135017164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).