2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione

C32H22Cl2N6O3 — CID 167366137

IUPAC2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
SMILES[C-]#[N+]c1c(CC2CC2)cc(Cl)cc1-c1c(-c2cc(Cl)c3c(=O)[nH]nc(CN4C(=O)c5ccccc5C4=O)c3c2)cnn1C
InChIInChI=1S/C32H22Cl2N6O3/c1-35-28-18(9-16-7-8-16)10-19(33)13-23(28)29-24(14-36-39(29)2)17-11-22-26(37-38-30(41)27(22)25(34)12-17)15-40-31(42)20-5-3-4-6-21(20)32(40)43/h3-6,10-14,16H,7-9,15H2,2H3,(H,38,41)
InChIKeyWDKDZOGYNWGHPH-UHFFFAOYSA-N
MW609.47 g/mol
LogP6.60
Rot. Bonds6

About 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione

2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 167366137) has the molecular formula C32H22Cl2N6O3 and a molecular weight of 609.47 g/mol. Its IUPAC name is 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID167366137
Molecular FormulaC32H22Cl2N6O3
Molecular Weight609.47 g/mol
Exact Mass608.11
IUPAC Name2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
SMILES[C-]#[N+]c1c(CC2CC2)cc(Cl)cc1-c1c(-c2cc(Cl)c3c(=O)[nH]nc(CN4C(=O)c5ccccc5C4=O)c3c2)cnn1C
InChIInChI=1S/C32H22Cl2N6O3/c1-35-28-18(9-16-7-8-16)10-19(33)13-23(28)29-24(14-36-39(29)2)17-11-22-26(37-38-30(41)27(22)25(34)12-17)15-40-31(42)20-5-3-4-6-21(20)32(40)43/h3-6,10-14,16H,7-9,15H2,2H3,(H,38,41)
InChIKeyWDKDZOGYNWGHPH-UHFFFAOYSA-N
XLogP6.60
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.47
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
4-(aminomethyl)-6-[5-(4-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-isoquinolin-1-one
CID 176586306
1-(aminomethyl)-7-[5-(3-fluoro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazine-5-carbonitrile
CID 172547131
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656098
4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 158200058
4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 176640284
tert-butyl N-[[7-[5-(5-chloro-1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]carbamate
CID 156656197
4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547140
2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
CID 170760395
2-[(7-ethyl-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione
CID 156656070

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione (CID 167366137) is 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione is [C-]#[N+]c1c(CC2CC2)cc(Cl)cc1-c1c(-c2cc(Cl)c3c(=O)[nH]nc(CN4C(=O)c5ccccc5C4=O)c3c2)cnn1C.
What is the InChIKey of 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is WDKDZOGYNWGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2N6O3/c1-35-28-18(9-16-7-8-16)10-19(33)13-23(28)29-24(14-36-39(29)2)17-11-22-26(37-38-30(41)27(22)25(34)12-17)15-40-31(42)20-5-3-4-6-21(20)32(40)43/h3-6,10-14,16H,7-9,15H2,2H3,(H,38,41).
What are the key properties of 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 609.47 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-7-[5-[5-chloro-3-(cyclopropylmethyl)-2-isocyanophenyl]-1-methylpyrazol-4-yl]-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167366137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).