2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid

C16H19N3O4 — CID 118723770

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)18-13(14(20)21)11-5-7-12(8-6-11)19-10-4-9-17-19/h4-10,13H,1-3H3,(H,18,22)(H,20,21)
InChIKeyUOWNCPKDJJHRRJ-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.52
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid (PubChem CID 118723770) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid
PubChem CID118723770
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)18-13(14(20)21)11-5-7-12(8-6-11)19-10-4-9-17-19/h4-10,13H,1-3H3,(H,18,22)(H,20,21)
InChIKeyUOWNCPKDJJHRRJ-UHFFFAOYSA-N
XLogP2.52
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate
CID 118723772
Tert-Butyl {(1s)-2-(Hydroxyamino)-2-Oxo-1-[4-(1h-Pyrazol-1-Yl)phenyl]ethyl}carbamate
CID 86208108
(2S)-2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid
CID 88121154
2-Amino-2-(4-pyrazol-1-ylphenyl)acetic acid;hydrochloride
CID 118723771
(R)-2-[(R)-2-(Carboxymethyl-carbamoyl)-3-(4-pyrazol-1-yl-phenyl)-propyl]-hexanoic acid
CID 44375007
2-(4-(1H-pyrazol-1-yl)phenyl)acetic acid
CID 12094244
2-phenyl-2-(1H-pyrazol-1-yl)acetic acid
CID 13047015
(Z)-2-[(R)-2-(Carboxymethyl-carbamoyl)-3-(4-pyrazol-1-yl-phenyl)-propyl]-hex-2-enoic acid
CID 44374999
2-[[3-Methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid
CID 73040791
2-{[(tert-butoxy)carbonyl]amino}-2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 165936437
(1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 71926128
2-amino-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
CID 77128768

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid (CID 118723770) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid?
The InChIKey is UOWNCPKDJJHRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)18-13(14(20)21)11-5-7-12(8-6-11)19-10-4-9-17-19/h4-10,13H,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid has a molecular weight of 317.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-pyrazol-1-ylphenyl)acetic acid is sourced from PubChem (CID 118723770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).