2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid

C14H15N3O2 — CID 79273409

IUPAC2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C14H15N3O2/c1-3-8-17(10-14(18)19)9-12-11-6-4-5-7-13(11)16(2)15-12/h1,4-7H,8-10H2,2H3,(H,18,19)
InChIKeyYZESZAPNLURTGD-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.09
Rot. Bonds5

About 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid

2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79273409) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79273409
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C14H15N3O2/c1-3-8-17(10-14(18)19)9-12-11-6-4-5-7-13(11)16(2)15-12/h1,4-7H,8-10H2,2H3,(H,18,19)
InChIKeyYZESZAPNLURTGD-UHFFFAOYSA-N
XLogP1.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid (CID 79273409) is 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1nn(C)c2ccccc12.
What is the InChIKey of 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is YZESZAPNLURTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-8-17(10-14(18)19)9-12-11-6-4-5-7-13(11)16(2)15-12/h1,4-7H,8-10H2,2H3,(H,18,19).
What are the key properties of 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid?
2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindazol-3-yl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).