(4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

C32H34Cl2N4O3 — CID 71565460

IUPAC(4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1OCCN(C)C)C2=O
InChIInChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1
InChIKeyYBMQYNARIZUNIO-HKBQPEDESA-N
MW593.56 g/mol
LogP7.31
Rot. Bonds9

About (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

(4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 71565460) has the molecular formula C32H34Cl2N4O3 and a molecular weight of 593.56 g/mol. Its IUPAC name is (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID71565460
Molecular FormulaC32H34Cl2N4O3
Molecular Weight593.56 g/mol
Exact Mass592.20
IUPAC Name(4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1OCCN(C)C)C2=O
InChIInChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1
InChIKeyYBMQYNARIZUNIO-HKBQPEDESA-N
XLogP7.31
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 71565460) is (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1OCCN(C)C)C2=O.
What is the InChIKey of (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is YBMQYNARIZUNIO-HKBQPEDESA-N. The full InChI is InChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1.
What are the key properties of (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
(4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 593.56 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 71565460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).