5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile

C13H13N7O2 — CID 170827036

IUPAC5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(O)C(O)CN=[N+]=[N-])cc2)c1N
InChIInChI=1S/C13H13N7O2/c14-5-9-6-18-20(13(9)15)10-3-1-8(2-4-10)12(22)11(21)7-17-19-16/h1-4,6,11-12,21-22H,7,15H2
InChIKeyVJRFHEHFRRXSTR-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.03
Rot. Bonds5

About 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile

5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 170827036) has the molecular formula C13H13N7O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile
PubChem CID170827036
Molecular FormulaC13H13N7O2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(O)C(O)CN=[N+]=[N-])cc2)c1N
InChIInChI=1S/C13H13N7O2/c14-5-9-6-18-20(13(9)15)10-3-1-8(2-4-10)12(22)11(21)7-17-19-16/h1-4,6,11-12,21-22H,7,15H2
InChIKeyVJRFHEHFRRXSTR-UHFFFAOYSA-N
XLogP1.03
TPSA156.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 170825675
1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
CID 170826798
4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873
[4-(5-amino-4-cyanopyrazol-1-yl)phenyl] thiocyanate
CID 121005973
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
CID 170826744
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
CID 2448280
5-amino-1-[4-(3-aminoprop-1-enyl)phenyl]pyrazole-4-carbonitrile
CID 169464456
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964
4-(3-azido-1,2-dihydroxypropyl)-2-phenylmethoxybenzonitrile
CID 170827065
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile (CID 170827036) is 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(C(O)C(O)CN=[N+]=[N-])cc2)c1N.
What is the InChIKey of 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is VJRFHEHFRRXSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2/c14-5-9-6-18-20(13(9)15)10-3-1-8(2-4-10)12(22)11(21)7-17-19-16/h1-4,6,11-12,21-22H,7,15H2.
What are the key properties of 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile?
5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 299.29 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 170827036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).