2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one

C19H24ClN3O2 — CID 97010163

IUPAC2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
SMILESCOc1ccc([C@@H]2CCCN2c2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H24ClN3O2/c1-19(2,3)23-18(24)17(20)16(12-21-23)22-11-5-6-15(22)13-7-9-14(25-4)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3/t15-/m0/s1
InChIKeyQXEZOTLHVPAFEW-HNNXBMFYSA-N
MW361.87 g/mol
LogP4.00
Rot. Bonds3

About 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one (PubChem CID 97010163) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
PubChem CID97010163
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
SMILESCOc1ccc([C@@H]2CCCN2c2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H24ClN3O2/c1-19(2,3)23-18(24)17(20)16(12-21-23)22-11-5-6-15(22)13-7-9-14(25-4)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3/t15-/m0/s1
InChIKeyQXEZOTLHVPAFEW-HNNXBMFYSA-N
XLogP4.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3(2H)-Pyridazinone, 4-chloro-2-cyclopentyl-5-(((3-methoxyphenyl)methyl)amino)-
CID 3065183
4-Chloro-5-[(4-methoxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 45806305
4-Chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
CID 71940017
2-chloro-1-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 3685565
4,5-Dichloro-2-[(3-fluoro-4-methoxyphenyl)methyl]pyridazin-3-one
CID 2512232
5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one
CID 18095631
2-[(4-methoxyphenyl)methyl]-5-[(2R)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridazin-3-one
CID 156344379
5-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 163378610
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 166082719
5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 167172750
2-[(4-methoxyphenyl)methyl]-5-[[(2S)-1-methoxypropan-2-yl]-methylamino]-4-(trifluoromethyl)pyridazin-3-one
CID 167201507
5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 167201666

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one (CID 97010163) is 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one is COc1ccc([C@@H]2CCCN2c2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
The InChIKey is QXEZOTLHVPAFEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-19(2,3)23-18(24)17(20)16(12-21-23)22-11-5-6-15(22)13-7-9-14(25-4)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one has a molecular weight of 361.87 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 97010163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).