5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one

C26H31ClFN5O3 — CID 142640393

IUPAC5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cc1OCCCN1CCNCC1Cc1ccc(F)cc1
InChIInChI=1S/C26H31ClFN5O3/c1-35-23-8-5-19(15-30-22-17-31-32-26(34)25(22)27)14-24(23)36-12-2-10-33-11-9-29-16-21(33)13-18-3-6-20(28)7-4-18/h3-8,14,17,21,29H,2,9-13,15-16H2,1H3,(H2,30,32,34)
InChIKeyYRRZHQNLDAPWRP-UHFFFAOYSA-N
MW516.02 g/mol
LogP3.47
Rot. Bonds11

About 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one (PubChem CID 142640393) has the molecular formula C26H31ClFN5O3 and a molecular weight of 516.02 g/mol. Its IUPAC name is 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one
PubChem CID142640393
Molecular FormulaC26H31ClFN5O3
Molecular Weight516.02 g/mol
Exact Mass515.21
IUPAC Name5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cc1OCCCN1CCNCC1Cc1ccc(F)cc1
InChIInChI=1S/C26H31ClFN5O3/c1-35-23-8-5-19(15-30-22-17-31-32-26(34)25(22)27)14-24(23)36-12-2-10-33-11-9-29-16-21(33)13-18-3-6-20(28)7-4-18/h3-8,14,17,21,29H,2,9-13,15-16H2,1H3,(H2,30,32,34)
InChIKeyYRRZHQNLDAPWRP-UHFFFAOYSA-N
XLogP3.47
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one (CID 142640393) is 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one is COc1ccc(CNc2cn[nH]c(=O)c2Cl)cc1OCCCN1CCNCC1Cc1ccc(F)cc1.
What is the InChIKey of 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
The InChIKey is YRRZHQNLDAPWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3/c1-35-23-8-5-19(15-30-22-17-31-32-26(34)25(22)27)14-24(23)36-12-2-10-33-11-9-29-16-21(33)13-18-3-6-20(28)7-4-18/h3-8,14,17,21,29H,2,9-13,15-16H2,1H3,(H2,30,32,34).
What are the key properties of 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one has a molecular weight of 516.02 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-[3-[2-[(4-fluorophenyl)methyl]piperazin-1-yl]propoxy]-4-methoxyphenyl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 142640393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).