4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline

C22H21ClN4O3S — CID 118319370

IUPAC4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(CCNS(=O)O)ccc4Cl)c3c2)cn1
InChIInChI=1S/C22H21ClN4O3S/c1-26-13-20(19-9-14(3-6-21(19)23)7-8-25-31(29)30)18-10-15(4-5-17(18)22(26)28)16-11-24-27(2)12-16/h3-6,9-13,25H,7-8H2,1-2H3,(H,29,30)
InChIKeyZPZWLBPFCDFDBX-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.53
Rot. Bonds6

About 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline

4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline (PubChem CID 118319370) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline.

Molecular Properties

Compound Name4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
PubChem CID118319370
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(CCNS(=O)O)ccc4Cl)c3c2)cn1
InChIInChI=1S/C22H21ClN4O3S/c1-26-13-20(19-9-14(3-6-21(19)23)7-8-25-31(29)30)18-10-15(4-5-17(18)22(26)28)16-11-24-27(2)12-16/h3-6,9-13,25H,7-8H2,1-2H3,(H,29,30)
InChIKeyZPZWLBPFCDFDBX-UHFFFAOYSA-N
XLogP3.53
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
CID 146546210
N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
CID 118027824
4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline
CID 118319363
4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 134311143
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
CID 118022049
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
4-[4-fluoro-2-methoxy-5-(methylsulfonylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021619
N-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]ethanamine
CID 24963506
2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline
CID 118319367
1-methyl-4-[2-(sulfinoamino)ethyl]benzene
CID 175953926
4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022057

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline?
The IUPAC name of 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline (CID 118319370) is 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline.
What is the SMILES notation for 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline?
The canonical SMILES for 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline is Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(CCNS(=O)O)ccc4Cl)c3c2)cn1.
What is the InChIKey of 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline?
The InChIKey is ZPZWLBPFCDFDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-26-13-20(19-9-14(3-6-21(19)23)7-8-25-31(29)30)18-10-15(4-5-17(18)22(26)28)16-11-24-27(2)12-16/h3-6,9-13,25H,7-8H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline?
4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline has a molecular weight of 456.96 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline is sourced from PubChem (CID 118319370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).