3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C18H17ClFN5O — CID 133279735

IUPAC3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c(C#N)c1C
InChIInChI=1S/C18H17ClFN5O/c1-11-12(2)22-23-17(15(11)10-21)24-5-7-25(8-6-24)18(26)14-4-3-13(19)9-16(14)20/h3-4,9H,5-8H2,1-2H3
InChIKeyLFILQJGADVEBMX-UHFFFAOYSA-N
MW373.82 g/mol
LogP2.72
Rot. Bonds2

About 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133279735) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133279735
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c(C#N)c1C
InChIInChI=1S/C18H17ClFN5O/c1-11-12(2)22-23-17(15(11)10-21)24-5-7-25(8-6-24)18(26)14-4-3-13(19)9-16(14)20/h3-4,9H,5-8H2,1-2H3
InChIKeyLFILQJGADVEBMX-UHFFFAOYSA-N
XLogP2.72
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133279903
5-[4-(2-fluoro-4-hydroxybenzoyl)piperazin-1-yl]-3-methyl-1,2-thiazole-4-carbonitrile
CID 136543890
(4-chloro-2-fluorophenyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone
CID 87006636
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
6-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 133343668
propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469899
3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279741
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 36615863
5,6-diethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133359835
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279898

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 133279735) is 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is LFILQJGADVEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-11-12(2)22-23-17(15(11)10-21)24-5-7-25(8-6-24)18(26)14-4-3-13(19)9-16(14)20/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 373.82 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133279735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).