3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C19H16Cl2N8O — CID 161039921

IUPAC3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.Nc1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C11H9ClN4O.C8H7ClN4/c1-2-10(17)14-9-7-16(15-11(9)12)8-4-3-5-13-6-8;9-8-7(10)5-13(12-8)6-2-1-3-11-4-6/h2-7H,1H2,(H,14,17);1-5H,10H2
InChIKeyUATAPGJCQXAIAP-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.55
Rot. Bonds4

About 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 161039921) has the molecular formula C19H16Cl2N8O and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID161039921
Molecular FormulaC19H16Cl2N8O
Molecular Weight443.30 g/mol
Exact Mass442.08
IUPAC Name3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.Nc1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C11H9ClN4O.C8H7ClN4/c1-2-10(17)14-9-7-16(15-11(9)12)8-4-3-5-13-6-8;9-8-7(10)5-13(12-8)6-2-1-3-11-4-6/h2-7H,1H2,(H,14,17);1-5H,10H2
InChIKeyUATAPGJCQXAIAP-UHFFFAOYSA-N
XLogP3.55
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylpyrazol-4-yl)-2-(3-pyridin-2-ylpyrazol-1-yl)acetamide
CID 141484735
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-5,5,5-trifluoropentanamide
CID 69259975
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylamino)propanamide
CID 86700620
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(4,4,4-trifluorobutylamino)propanamide
CID 89872777
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[5-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-ethyl-5,5,5-trifluoropentanamide
CID 89884602
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluorobutanamide
CID 90308543
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-3,3,3-trifluoropropanamide
CID 118022997
(E)-N-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-oxoethyl]-4,4,4-trifluorobut-2-enamide
CID 118023317
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-(2-fluoroethyl)butanediamide
CID 118023497
(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 118023790
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylamino)-N-ethylpropanamide
CID 123335678
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 123503363

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 161039921) is 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is C=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.Nc1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is UATAPGJCQXAIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O.C8H7ClN4/c1-2-10(17)14-9-7-16(15-11(9)12)8-4-3-5-13-6-8;9-8-7(10)5-13(12-8)6-2-1-3-11-4-6/h2-7H,1H2,(H,14,17);1-5H,10H2.
What are the key properties of 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 443.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 161039921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).