4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one

C15H23ClN4O — CID 106619579

IUPAC4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one
SMILESC=CCn1ncc(N(CCC)CC2CCCN2)c(Cl)c1=O
InChIInChI=1S/C15H23ClN4O/c1-3-8-19(11-12-6-5-7-17-12)13-10-18-20(9-4-2)15(21)14(13)16/h4,10,12,17H,2-3,5-9,11H2,1H3
InChIKeyLTDCWGKXTGZLFT-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.05
Rot. Bonds7

About 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one

4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one (PubChem CID 106619579) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one
PubChem CID106619579
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one
SMILESC=CCn1ncc(N(CCC)CC2CCCN2)c(Cl)c1=O
InChIInChI=1S/C15H23ClN4O/c1-3-8-19(11-12-6-5-7-17-12)13-10-18-20(9-4-2)15(21)14(13)16/h4,10,12,17H,2-3,5-9,11H2,1H3
InChIKeyLTDCWGKXTGZLFT-UHFFFAOYSA-N
XLogP2.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]-2-propylpyridazin-3-one
CID 106621465
4-bromo-2-(2-hydroxyethyl)-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one
CID 106619580
4-chloro-5-[ethyl(pyrrolidin-2-ylmethyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106619175
4-bromo-5-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-2-prop-2-enylpyridazin-3-one
CID 106600142
4-bromo-5-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-2-ethylpyridazin-3-one
CID 106620067
5,6-dimethyl-N-propyl-N-(pyrrolidin-2-ylmethyl)pyrazin-2-amine
CID 106619724
4-chloro-5-[cyclohexylmethyl(propyl)amino]-2-methylpyridazin-3-one
CID 133271829
3-bromo-N-propyl-N-(pyrrolidin-2-ylmethyl)pyridin-4-amine
CID 106619617
4-bromo-2-(cyclopropylmethyl)-5-[ethyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one
CID 106619493
5-chloro-N-(piperidin-2-ylmethyl)-N-propylpyrimidin-2-amine
CID 106642347
4-bromo-2-ethyl-5-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one
CID 106618950
4-chloro-5-[(2-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114436804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one (CID 106619579) is 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one is C=CCn1ncc(N(CCC)CC2CCCN2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one?
The InChIKey is LTDCWGKXTGZLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-3-8-19(11-12-6-5-7-17-12)13-10-18-20(9-4-2)15(21)14(13)16/h4,10,12,17H,2-3,5-9,11H2,1H3.
What are the key properties of 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one?
4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one has a molecular weight of 310.83 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enyl-5-[propyl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one is sourced from PubChem (CID 106619579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).