[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone

C14H15ClIN3O — CID 115802696

IUPAC[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1ccc(I)cc1
InChIInChI=1S/C14H15ClIN3O/c1-18(2)7-8-19-13(12(15)9-17-19)14(20)10-3-5-11(16)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyPACKEPMXVYDUDH-UHFFFAOYSA-N
MW403.65 g/mol
LogP2.93
Rot. Bonds5

About [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone (PubChem CID 115802696) has the molecular formula C14H15ClIN3O and a molecular weight of 403.65 g/mol. Its IUPAC name is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
PubChem CID115802696
Molecular FormulaC14H15ClIN3O
Molecular Weight403.65 g/mol
Exact Mass402.99
IUPAC Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1ccc(I)cc1
InChIInChI=1S/C14H15ClIN3O/c1-18(2)7-8-19-13(12(15)9-17-19)14(20)10-3-5-11(16)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyPACKEPMXVYDUDH-UHFFFAOYSA-N
XLogP2.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
CID 102923235
(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802620
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
CID 115802609
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-4-methylphenyl)methanone
CID 106865161
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 114641499
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 105129674
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone
CID 114639991
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802753
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105065086

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone?
The IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone (CID 115802696) is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone is CN(C)CCn1ncc(Cl)c1C(=O)c1ccc(I)cc1.
What is the InChIKey of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone?
The InChIKey is PACKEPMXVYDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN3O/c1-18(2)7-8-19-13(12(15)9-17-19)14(20)10-3-5-11(16)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone?
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone has a molecular weight of 403.65 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 115802696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).