2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid

C13H23N3O2 — CID 83095265

IUPAC2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-16(9-11(17)18)8-10-7-15(5)14-12(10)13(2,3)4/h7H,6,8-9H2,1-5H3,(H,17,18)
InChIKeySYCICBLRTNMWAS-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.62
Rot. Bonds5

About 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid

2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid (PubChem CID 83095265) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
PubChem CID83095265
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-16(9-11(17)18)8-10-7-15(5)14-12(10)13(2,3)4/h7H,6,8-9H2,1-5H3,(H,17,18)
InChIKeySYCICBLRTNMWAS-UHFFFAOYSA-N
XLogP1.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6,7,8-tetrahydrocyclohepta[c]pyrazol-2(4H)-ylacetic acid
CID 3238266
2-(4,5,6,7-tetrahydro-2H-indazol-2-yl)acetic acid
CID 3235997
2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid
CID 19621365
2-(3-cyclopropyl-4-iodo-1H-pyrazol-1-yl)propanoic acid
CID 60136754
methyl (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanoate
CID 99716384
2-[4-Ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 141162020
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetic acid
CID 21717521
3-(1,4-dimethyl-1H-pyrazol-3-yl)-2,2-dimethylpropanoic acid
CID 165606116
2-[1-(1,3-Dimethylpyrazol-4-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265736
2-(3-Cyclopropylpyrazol-1-yl)-2-fluoroacetic acid
CID 81298160
2-[(3-Tert-butyl-1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 83084339
2-[(1,3-Dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 83095175

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
The IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid (CID 83095265) is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1cn(C)nc1C(C)(C)C.
What is the InChIKey of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
The InChIKey is SYCICBLRTNMWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-16(9-11(17)18)8-10-7-15(5)14-12(10)13(2,3)4/h7H,6,8-9H2,1-5H3,(H,17,18).
What are the key properties of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid has a molecular weight of 253.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid is sourced from PubChem (CID 83095265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).