2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C9H14N6O2 — CID 66188628

IUPAC2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H14N6O2/c1-5-7(6(2)14-13-5)8(9(16)17)11-3-4-12-15-10/h8,11H,3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyYQIMAXABWZPTRI-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.05
Rot. Bonds6

About 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 66188628) has the molecular formula C9H14N6O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID66188628
Molecular FormulaC9H14N6O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H14N6O2/c1-5-7(6(2)14-13-5)8(9(16)17)11-3-4-12-15-10/h8,11H,3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyYQIMAXABWZPTRI-UHFFFAOYSA-N
XLogP1.05
TPSA126.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylamino)-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822618
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 95200085
2-(2-azidoethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189404
2-(2-azidoethylamino)-2-pyridin-3-ylacetic acid
CID 66189205
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 64975087
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 51467588
2-(2-azidoethylamino)-2-(3-tert-butyl-1-methylpyrazol-4-yl)acetic acid
CID 83088957
N-(4-azidobutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106387054
2-(2-azidoethylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843792
2-(2-azidoethylamino)pentanoic acid
CID 66191397
(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218230
(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95188504

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 66188628) is 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1C(NCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is YQIMAXABWZPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2/c1-5-7(6(2)14-13-5)8(9(16)17)11-3-4-12-15-10/h8,11H,3-4H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 238.25 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 66188628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).