4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one

C26H29ClN4O3 — CID 26702611

IUPAC4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCC(C)CCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C26H29ClN4O3/c1-19(2)12-17-34-22-10-8-20(9-11-22)25(32)30-15-13-29(14-16-30)23-18-28-31(26(33)24(23)27)21-6-4-3-5-7-21/h3-11,18-19H,12-17H2,1-2H3
InChIKeyRLISVFTUDVSHSP-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.27
Rot. Bonds7

About 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 26702611) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID26702611
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCC(C)CCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C26H29ClN4O3/c1-19(2)12-17-34-22-10-8-20(9-11-22)25(32)30-15-13-29(14-16-30)23-18-28-31(26(33)24(23)27)21-6-4-3-5-7-21/h3-11,18-19H,12-17H2,1-2H3
InChIKeyRLISVFTUDVSHSP-UHFFFAOYSA-N
XLogP4.27
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 5295604
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
4-chloro-5-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26682056
4-chloro-5-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772255
N-[2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 26681882
4-chloro-2-(4-chlorophenyl)-5-[4-(4-methylpentanoyl)piperazin-1-yl]pyridazin-3-one
CID 133270310
4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664163
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
4-chloro-5-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772240
4-chloro-5-[4-[4-(methylamino)butanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one;hydrochloride
CID 119687509
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one (CID 26702611) is 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one is CC(C)CCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1.
What is the InChIKey of 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is RLISVFTUDVSHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-19(2)12-17-34-22-10-8-20(9-11-22)25(32)30-15-13-29(14-16-30)23-18-28-31(26(33)24(23)27)21-6-4-3-5-7-21/h3-11,18-19H,12-17H2,1-2H3.
What are the key properties of 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 481.00 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 26702611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).