2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one

C23H22ClN5O3 — CID 41189269

IUPAC2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
SMILESCOc1ccc([C@@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C23H22ClN5O3/c1-31-14-9-10-15(20(12-14)32-2)18-8-5-11-28(18)19-13-25-29(22(30)21(19)24)23-26-16-6-3-4-7-17(16)27-23/h3-4,6-7,9-10,12-13,18H,5,8,11H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyUKETWXGHPRUDEM-SFHVURJKSA-N
MW451.91 g/mol
LogP4.12
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one

2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one (PubChem CID 41189269) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
PubChem CID41189269
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
SMILESCOc1ccc([C@@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C23H22ClN5O3/c1-31-14-9-10-15(20(12-14)32-2)18-8-5-11-28(18)19-13-25-29(22(30)21(19)24)23-26-16-6-3-4-7-17(16)27-23/h3-4,6-7,9-10,12-13,18H,5,8,11H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyUKETWXGHPRUDEM-SFHVURJKSA-N
XLogP4.12
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24508067
2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one
CID 41184217
(2R)-1-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]pyrrolidine-2-carboxamide
CID 40716557
N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide
CID 2112312
2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
CID 23474369
4-chloro-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 51131874
4-chloro-2-cyclopropyl-6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyrimidine
CID 133432242
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285560
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
2-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-1H-benzimidazole
CID 133409910
5-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-phenyl-1,2,4-thiadiazole
CID 133345318

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one (CID 41189269) is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one is COc1ccc([C@@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c(OC)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
The InChIKey is UKETWXGHPRUDEM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-31-14-9-10-15(20(12-14)32-2)18-8-5-11-28(18)19-13-25-29(22(30)21(19)24)23-26-16-6-3-4-7-17(16)27-23/h3-4,6-7,9-10,12-13,18H,5,8,11H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one has a molecular weight of 451.91 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 41189269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).