5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one

C13H18ClN3O3S — CID 114434540

IUPAC5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(NCC2CCS(=O)(=O)C2)c(Cl)cnn1CC1CC1
InChIInChI=1S/C13H18ClN3O3S/c14-11-6-16-17(7-9-1-2-9)13(18)12(11)15-5-10-3-4-21(19,20)8-10/h6,9-10,15H,1-5,7-8H2
InChIKeySWWOJDFLIVEJNM-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.15
Rot. Bonds5

About 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one

5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one (PubChem CID 114434540) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one
PubChem CID114434540
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(NCC2CCS(=O)(=O)C2)c(Cl)cnn1CC1CC1
InChIInChI=1S/C13H18ClN3O3S/c14-11-6-16-17(7-9-1-2-9)13(18)12(11)15-5-10-3-4-21(19,20)8-10/h6,9-10,15H,1-5,7-8H2
InChIKeySWWOJDFLIVEJNM-UHFFFAOYSA-N
XLogP1.15
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)pyridazin-3-one
CID 114437978
5-chloro-2-(cyclopropylmethyl)-4-[(3-methylcyclopentyl)methylamino]pyridazin-3-one
CID 107413990
5-chloro-2-(cyclopropylmethyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439992
5-chloro-2-(cyclopropylmethyl)-4-(2-hydroxyethylamino)pyridazin-3-one
CID 114432695
4-(2-aminoethylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114444067
5-chloro-2-(cyclobutylmethyl)-4-(oxan-3-ylmethylamino)pyridazin-3-one
CID 114434443
5-chloro-2-(cyclopropylmethyl)-4-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443243
4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432144
5-chloro-2-(cyclopropylmethyl)-4-(2-propan-2-yloxyethylamino)pyridazin-3-one
CID 114441785
5-chloro-2-(cyclopropylmethyl)-4-(2H-tetrazol-5-ylmethylamino)pyridazin-3-one
CID 114436443
5-chloro-2-(cyclopropylmethyl)-4-[(4-hydroxyphenyl)methylamino]pyridazin-3-one
CID 114443484
5-chloro-2-(cyclopropylmethyl)-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]pyridazin-3-one
CID 104972885

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one (CID 114434540) is 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one is O=c1c(NCC2CCS(=O)(=O)C2)c(Cl)cnn1CC1CC1.
What is the InChIKey of 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one?
The InChIKey is SWWOJDFLIVEJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c14-11-6-16-17(7-9-1-2-9)13(18)12(11)15-5-10-3-4-21(19,20)8-10/h6,9-10,15H,1-5,7-8H2.
What are the key properties of 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one?
5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one has a molecular weight of 331.83 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclopropylmethyl)-4-[(1,1-dioxothiolan-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 114434540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).