4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile

C19H21ClFN5O — CID 52855610

IUPAC4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESCC(C)(C)n1ncc(N2CCN(c3ccc(C#N)cc3F)CC2)c(Cl)c1=O
InChIInChI=1S/C19H21ClFN5O/c1-19(2,3)26-18(27)17(20)16(12-23-26)25-8-6-24(7-9-25)15-5-4-13(11-22)10-14(15)21/h4-5,10,12H,6-9H2,1-3H3
InChIKeyVUUHTRNXKGLYAI-UHFFFAOYSA-N
MW389.86 g/mol
LogP2.99
Rot. Bonds2

About 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile

4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 52855610) has the molecular formula C19H21ClFN5O and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID52855610
Molecular FormulaC19H21ClFN5O
Molecular Weight389.86 g/mol
Exact Mass389.14
IUPAC Name4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile
SMILESCC(C)(C)n1ncc(N2CCN(c3ccc(C#N)cc3F)CC2)c(Cl)c1=O
InChIInChI=1S/C19H21ClFN5O/c1-19(2,3)26-18(27)17(20)16(12-23-26)25-8-6-24(7-9-25)15-5-4-13(11-22)10-14(15)21/h4-5,10,12H,6-9H2,1-3H3
InChIKeyVUUHTRNXKGLYAI-UHFFFAOYSA-N
XLogP2.99
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile (CID 52855610) is 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile is CC(C)(C)n1ncc(N2CCN(c3ccc(C#N)cc3F)CC2)c(Cl)c1=O.
What is the InChIKey of 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is VUUHTRNXKGLYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O/c1-19(2,3)26-18(27)17(20)16(12-23-26)25-8-6-24(7-9-25)15-5-4-13(11-22)10-14(15)21/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 389.86 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 52855610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).