2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C12H19N3O4 — CID 64975087

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-6-8(7(2)15-14-6)9(10(16)17)13-11(18)19-12(3,4)5/h9H,1-5H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyCSFHZKRYIVKEPT-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.68
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 64975087) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID64975087
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-6-8(7(2)15-14-6)9(10(16)17)13-11(18)19-12(3,4)5/h9H,1-5H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyCSFHZKRYIVKEPT-UHFFFAOYSA-N
XLogP1.68
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid
CID 50980348
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 51467588
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid
CID 22309187
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770728
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-methyl-2-pyridinyl)acetic acid
CID 153368015
2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 116860991
2-(7-fluoro-2-methoxyquinolin-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158814860
2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 66188628
(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95188504
(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95216398

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 64975087) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is Cc1n[nH]c(C)c1C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is CSFHZKRYIVKEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-6-8(7(2)15-14-6)9(10(16)17)13-11(18)19-12(3,4)5/h9H,1-5H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 64975087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).