3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine

C19H22ClN7O2 — CID 160721031

IUPAC3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine
SMILESC=C(NC(C)=O)C(C)=O.Clc1ccn(-c2cccnc2)n1.NNc1cccnc1
InChIInChI=1S/C8H6ClN3.C6H9NO2.C5H7N3/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-4(5(2)8)7-6(3)9;6-8-5-2-1-3-7-4-5/h1-6H;1H2,2-3H3,(H,7,9);1-4,8H,6H2
InChIKeyRTCJKTUAORYCJU-UHFFFAOYSA-N
MW415.89 g/mol
LogP2.51
Rot. Bonds4

About 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine

3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine (PubChem CID 160721031) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine.

Molecular Properties

Compound Name3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine
PubChem CID160721031
Molecular FormulaC19H22ClN7O2
Molecular Weight415.89 g/mol
Exact Mass415.15
IUPAC Name3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine
SMILESC=C(NC(C)=O)C(C)=O.Clc1ccn(-c2cccnc2)n1.NNc1cccnc1
InChIInChI=1S/C8H6ClN3.C6H9NO2.C5H7N3/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-4(5(2)8)7-6(3)9;6-8-5-2-1-3-7-4-5/h1-6H;1H2,2-3H3,(H,7,9);1-4,8H,6H2
InChIKeyRTCJKTUAORYCJU-UHFFFAOYSA-N
XLogP2.51
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-1-(4-pyridin-4-yl-piperazin-1-yl)-ethanone
CID 21071057
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-N-pyridin-3-ylacetamide
CID 56780363
2-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-N-pyridin-3-ylacetamide
CID 56780378
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazolyl]-N-(3-pyridyl)acetamide
CID 744105
N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobutanamide
CID 118023176
(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide
CID 118023317
(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 118023790
N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-3,3,3-trifluoropropanamide
CID 118023825
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 123503363
N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide
CID 123518478
(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4-difluoropent-2-enamide
CID 144834979
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]acetamide
CID 137974837

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine?
The IUPAC name of 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine (CID 160721031) is 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine.
What is the SMILES notation for 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine?
The canonical SMILES for 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine is C=C(NC(C)=O)C(C)=O.Clc1ccn(-c2cccnc2)n1.NNc1cccnc1.
What is the InChIKey of 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine?
The InChIKey is RTCJKTUAORYCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3.C6H9NO2.C5H7N3/c9-8-3-5-12(11-8)7-2-1-4-10-6-7;1-4(5(2)8)7-6(3)9;6-8-5-2-1-3-7-4-5/h1-6H;1H2,2-3H3,(H,7,9);1-4,8H,6H2.
What are the key properties of 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine?
3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine has a molecular weight of 415.89 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropyrazol-1-yl)pyridine;N-(3-oxobut-1-en-2-yl)acetamide;pyridin-3-ylhydrazine is sourced from PubChem (CID 160721031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).