N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide

C8H12N6O — CID 102802240

IUPACN-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCN=[N+]=[N-]
InChIInChI=1S/C8H12N6O/c1-6-7(5-14(2)12-6)8(15)10-3-4-11-13-9/h5H,3-4H2,1-2H3,(H,10,15)
InChIKeyJMXHQKOJUSLQKX-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.77
Rot. Bonds4

About N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide

N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 102802240) has the molecular formula C8H12N6O and a molecular weight of 208.22 g/mol. Its IUPAC name is N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID102802240
Molecular FormulaC8H12N6O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC NameN-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCN=[N+]=[N-]
InChIInChI=1S/C8H12N6O/c1-6-7(5-14(2)12-6)8(15)10-3-4-11-13-9/h5H,3-4H2,1-2H3,(H,10,15)
InChIKeyJMXHQKOJUSLQKX-UHFFFAOYSA-N
XLogP0.77
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
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

N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106845570
N-(5-aminopentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801078
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 74237119
N-(2-azidoethyl)-5-bromo-2-methylbenzamide
CID 65311792
N-(2,5-dimethylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474851
N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
CID 106306554
N-[2-(2-fluorophenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 110852445
(2S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833607
N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667
N-(4-azidobutyl)-1,5-dimethylpyrazole-4-carboxamide
CID 106386535

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide (CID 102802240) is N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NCCN=[N+]=[N-].
What is the InChIKey of N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is JMXHQKOJUSLQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-6-7(5-14(2)12-6)8(15)10-3-4-11-13-9/h5H,3-4H2,1-2H3,(H,10,15).
What are the key properties of N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 208.22 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 102802240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).