3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride

C12H15Cl2N7O — CID 156562844

IUPAC3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride
SMILESCl.Cl.[N-]=[N+]=NC(CN)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C12H13N7O.2ClH/c13-5-11(18-19-14)12(20)17-10-3-1-8(2-4-10)9-6-15-16-7-9;;/h1-4,6-7,11H,5,13H2,(H,15,16)(H,17,20);2*1H
InChIKeyAILFMZTZCFTCJC-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.50
Rot. Bonds5

About 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride

3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride (PubChem CID 156562844) has the molecular formula C12H15Cl2N7O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride
PubChem CID156562844
Molecular FormulaC12H15Cl2N7O
Molecular Weight344.21 g/mol
Exact Mass343.07
IUPAC Name3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride
SMILESCl.Cl.[N-]=[N+]=NC(CN)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C12H13N7O.2ClH/c13-5-11(18-19-14)12(20)17-10-3-1-8(2-4-10)9-6-15-16-7-9;;/h1-4,6-7,11H,5,13H2,(H,15,16)(H,17,20);2*1H
InChIKeyAILFMZTZCFTCJC-UHFFFAOYSA-N
XLogP2.50
TPSA132.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-amino-2-(4-fluorophenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 156562793
3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 156568971
2-(ethylamino)-2-(4-fluorophenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425585
2-(4-methoxyphenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]butanamide
CID 153113467
2-(ethylamino)-2-(4-methoxyphenyl)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425551
1-(2-propan-2-ylsulfonylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 72872817
2-[3-(dimethylamino)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]butanamide
CID 158988611
N-(4-methylphenyl)-4-(1H-pyrazol-4-yl)benzamide
CID 110464321
1-(2-phenylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654760
3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
CID 166026442
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
N-(2-amino-2-oxoethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 110473761

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride (CID 156562844) is 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride is Cl.Cl.[N-]=[N+]=NC(CN)C(=O)Nc1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride?
The InChIKey is AILFMZTZCFTCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O.2ClH/c13-5-11(18-19-14)12(20)17-10-3-1-8(2-4-10)9-6-15-16-7-9;;/h1-4,6-7,11H,5,13H2,(H,15,16)(H,17,20);2*1H.
What are the key properties of 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride?
3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride has a molecular weight of 344.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-azido-N-[4-(1H-pyrazol-4-yl)phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 156562844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).