5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile

C17H15Cl2IN4O — CID 155350238

IUPAC5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c2c(nn1CCCI)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H15Cl2IN4O/c18-13-3-2-11(8-14(13)19)17(25)23-7-4-15-12(10-23)16(9-21)24(22-15)6-1-5-20/h2-3,8H,1,4-7,10H2
InChIKeyWZANDFIREDCHFL-UHFFFAOYSA-N
MW489.14 g/mol
LogP4.09
Rot. Bonds4

About 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile

5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile (PubChem CID 155350238) has the molecular formula C17H15Cl2IN4O and a molecular weight of 489.14 g/mol. Its IUPAC name is 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
PubChem CID155350238
Molecular FormulaC17H15Cl2IN4O
Molecular Weight489.14 g/mol
Exact Mass487.97
IUPAC Name5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c2c(nn1CCCI)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H15Cl2IN4O/c18-13-3-2-11(8-14(13)19)17(25)23-7-4-15-12(10-23)16(9-21)24(22-15)6-1-5-20/h2-3,8H,1,4-7,10H2
InChIKeyWZANDFIREDCHFL-UHFFFAOYSA-N
XLogP4.09
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.14
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 110712764
(3,4-dichlorophenyl)-(3,4,9,10,14-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),4,10-tetraen-14-yl)methanone
CID 155343476
(3,4-dichlorophenyl)-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7412301
12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366527
(3,4-dichlorophenyl)-(1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)methanone
CID 84580795
12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342780
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 166018743
(3,4-dichlorophenyl)-[4-[ethyl(methyl)amino]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42788619
(3,4-dichlorophenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7481830
(3,4-dichlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089087
(3,4-dichlorophenyl)-[4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855702

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
The IUPAC name of 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile (CID 155350238) is 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile is N#Cc1c2c(nn1CCCI)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
The InChIKey is WZANDFIREDCHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2IN4O/c18-13-3-2-11(8-14(13)19)17(25)23-7-4-15-12(10-23)16(9-21)24(22-15)6-1-5-20/h2-3,8H,1,4-7,10H2.
What are the key properties of 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile?
5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile has a molecular weight of 489.14 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorobenzoyl)-2-(3-iodopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 155350238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).