prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine

C24H27N12+ — CID 157453510

IUPACprop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
SMILESC=[C+]C#N.NC1=NN(c2cccnc2)CC1.NNc1cccnc1.Nc1ccn(-c2cccnc2)n1
InChIInChI=1S/C8H10N4.C8H8N4.C5H7N3.C3H2N/c2*9-8-3-5-12(11-8)7-2-1-4-10-6-7;6-8-5-2-1-3-7-4-5;1-2-3-4/h1-2,4,6H,3,5H2,(H2,9,11);1-6H,(H2,9,11);1-4,8H,6H2;1H2/q;;;+1
InChIKeyBTBOLTGYPMHBTA-UHFFFAOYSA-N
MW483.56 g/mol
LogP2.28
Rot. Bonds3

About prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine

prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine (PubChem CID 157453510) has the molecular formula C24H27N12+ and a molecular weight of 483.56 g/mol. Its IUPAC name is prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine.

Molecular Properties

Compound Nameprop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
PubChem CID157453510
Molecular FormulaC24H27N12+
Molecular Weight483.56 g/mol
Exact Mass483.25
IUPAC Nameprop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine
SMILESC=[C+]C#N.NC1=NN(c2cccnc2)CC1.NNc1cccnc1.Nc1ccn(-c2cccnc2)n1
InChIInChI=1S/C8H10N4.C8H8N4.C5H7N3.C3H2N/c2*9-8-3-5-12(11-8)7-2-1-4-10-6-7;6-8-5-2-1-3-7-4-5;1-2-3-4/h1-2,4,6H,3,5H2,(H2,9,11);1-6H,(H2,9,11);1-4,8H,6H2;1H2/q;;;+1
InChIKeyBTBOLTGYPMHBTA-UHFFFAOYSA-N
XLogP2.28
TPSA185.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-pyridin-3-ylpyrazol-3-amine
CID 145010559
4-(5-amino-3,4-dihydropyrazol-2-yl)benzonitrile
CID 23460166
(1-pyridin-3-ylpyrazol-3-yl)chloranium
CID 149343803
3-(3-chloropyrazol-1-yl)pyridine;hydrochloride
CID 118023472
(2-phenyl-3,4-dihydropyrazol-5-yl)-pyridin-3-ylcarbamic acid
CID 70352572
1-pyridin-3-ylpiperidine-4-carbonitrile
CID 71721220
3-(2-phenyl-4,5-dihydroimidazol-1-yl)pyridine
CID 71659870
pyridin-3-ylcyanamide
CID 12652072
4-(3-pyridin-3-ylpyrazol-1-yl)benzonitrile
CID 174630636
(1R,6S)-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
CID 10058322
3-(3-ethoxypyrazol-1-yl)pyridine
CID 125454155
1-pyridin-3-yl-3,6-dihydro-2H-pyridine-3-carbonitrile
CID 175920749

Frequently Asked Questions

What is the IUPAC name of prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?
The IUPAC name of prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine (CID 157453510) is prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine.
What is the SMILES notation for prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?
The canonical SMILES for prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine is C=[C+]C#N.NC1=NN(c2cccnc2)CC1.NNc1cccnc1.Nc1ccn(-c2cccnc2)n1.
What is the InChIKey of prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?
The InChIKey is BTBOLTGYPMHBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4.C8H8N4.C5H7N3.C3H2N/c2*9-8-3-5-12(11-8)7-2-1-4-10-6-7;6-8-5-2-1-3-7-4-5;1-2-3-4/h1-2,4,6H,3,5H2,(H2,9,11);1-6H,(H2,9,11);1-4,8H,6H2;1H2/q;;;+1.
What are the key properties of prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine?
prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine has a molecular weight of 483.56 g/mol, XLogP of 2.28, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enenitrile;2-pyridin-3-yl-3,4-dihydropyrazol-5-amine;pyridin-3-ylhydrazine;1-pyridin-3-ylpyrazol-3-amine is sourced from PubChem (CID 157453510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).