(2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

C18H16Cl2N4O — CID 144720479

IUPAC(2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESC=C/C=C(\C=C)c1n[nH]c2c1CCN(C(=O)c1ccnc(Cl)c1Cl)C2
InChIInChI=1S/C18H16Cl2N4O/c1-3-5-11(4-2)16-12-7-9-24(10-14(12)22-23-16)18(25)13-6-8-21-17(20)15(13)19/h3-6,8H,1-2,7,9-10H2,(H,22,23)/b11-5+
InChIKeyHZBTVLHSURXWRE-VZUCSPMQSA-N
MW375.26 g/mol
LogP4.07
Rot. Bonds4

About (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

(2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (PubChem CID 144720479) has the molecular formula C18H16Cl2N4O and a molecular weight of 375.26 g/mol. Its IUPAC name is (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
PubChem CID144720479
Molecular FormulaC18H16Cl2N4O
Molecular Weight375.26 g/mol
Exact Mass374.07
IUPAC Name(2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESC=C/C=C(\C=C)c1n[nH]c2c1CCN(C(=O)c1ccnc(Cl)c1Cl)C2
InChIInChI=1S/C18H16Cl2N4O/c1-3-5-11(4-2)16-12-7-9-24(10-14(12)22-23-16)18(25)13-6-8-21-17(20)15(13)19/h3-6,8H,1-2,7,9-10H2,(H,22,23)/b11-5+
InChIKeyHZBTVLHSURXWRE-VZUCSPMQSA-N
XLogP4.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl-(2,3-dichloro-4-pyridinyl)methanone
CID 154067402
1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 145116778
6-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 166623510
(2-chloro-3-fluorophenyl)-(3-phenyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 172826981
methyl 6-(2-methoxybenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84580825
N-(4-propan-2-ylphenyl)-6-prop-2-enoyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 172895624
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 172846597
6-acetyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 110447010
ethene;2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxy-1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 145116839
6-(1-benzofuran-4-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 171706356
methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84581682
methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84579818

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The IUPAC name of (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (CID 144720479) is (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is C=C/C=C(\C=C)c1n[nH]c2c1CCN(C(=O)c1ccnc(Cl)c1Cl)C2.
What is the InChIKey of (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
The InChIKey is HZBTVLHSURXWRE-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H16Cl2N4O/c1-3-5-11(4-2)16-12-7-9-24(10-14(12)22-23-16)18(25)13-6-8-21-17(20)15(13)19/h3-6,8H,1-2,7,9-10H2,(H,22,23)/b11-5+.
What are the key properties of (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?
(2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone has a molecular weight of 375.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-pyridinyl)-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 144720479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).