4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one

C18H22ClN5O2 — CID 9172446

IUPAC4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one
SMILESCN1CCN(C(=O)CN(C)c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C18H22ClN5O2/c1-21-8-10-23(11-9-21)16(25)13-22(2)15-12-20-24(18(26)17(15)19)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyBICXDRMKYRHKLK-UHFFFAOYSA-N
MW375.86 g/mol
LogP1.10
Rot. Bonds4

About 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one

4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one (PubChem CID 9172446) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one
PubChem CID9172446
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one
SMILESCN1CCN(C(=O)CN(C)c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C18H22ClN5O2/c1-21-8-10-23(11-9-21)16(25)13-22(2)15-12-20-24(18(26)17(15)19)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyBICXDRMKYRHKLK-UHFFFAOYSA-N
XLogP1.10
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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4-chloro-5-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
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4-chloro-5-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
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N-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113171118
ethyl 2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetate
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one (CID 9172446) is 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one is CN1CCN(C(=O)CN(C)c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one?
The InChIKey is BICXDRMKYRHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-21-8-10-23(11-9-21)16(25)13-22(2)15-12-20-24(18(26)17(15)19)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one?
4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one has a molecular weight of 375.86 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one is sourced from PubChem (CID 9172446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).