3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid

C13H11N5O2 — CID 169462672

IUPAC3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILES[N-]=[N+]=NCC=Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C13H11N5O2/c14-18-15-7-1-2-9-3-5-10(6-4-9)11-8-12(13(19)20)17-16-11/h1-6,8H,7H2,(H,16,17)(H,19,20)
InChIKeyVVEWQFPAAOKYEW-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.10
Rot. Bonds5

About 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 169462672) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID169462672
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILES[N-]=[N+]=NCC=Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C13H11N5O2/c14-18-15-7-1-2-9-3-5-10(6-4-9)11-8-12(13(19)20)17-16-11/h1-6,8H,7H2,(H,16,17)(H,19,20)
InChIKeyVVEWQFPAAOKYEW-UHFFFAOYSA-N
XLogP3.10
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one
CID 169462265
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
6-(3-azidoprop-1-enyl)-1H-pyrazolo[4,5-b]pyridine
CID 169461887
3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373000
3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117383204
5-(3-azidoprop-1-enyl)isoindole-1,3-dione
CID 169462453
2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169462549
3-[4-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670
4-(3-azidoprop-1-enyl)-1,2-dimethylbenzene
CID 150434648
[5-(3-azidoprop-1-enyl)-2-pyridinyl]methanol
CID 169461523
3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117419278
5-(3-azidoprop-1-enyl)-2-fluoropyridine
CID 169461269

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 169462672) is 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid is [N-]=[N+]=NCC=Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1.
What is the InChIKey of 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is VVEWQFPAAOKYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-18-15-7-1-2-9-3-5-10(6-4-9)11-8-12(13(19)20)17-16-11/h1-6,8H,7H2,(H,16,17)(H,19,20).
What are the key properties of 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 169462672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).