3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine

C21H16ClF3N2 — CID 87511570

IUPAC3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
SMILESCc1nnc(Cl)c(-c2c(F)cc(F)cc2F)c1-c1ccc(CC2CC2)cc1
InChIInChI=1S/C21H16ClF3N2/c1-11-18(14-6-4-13(5-7-14)8-12-2-3-12)20(21(22)27-26-11)19-16(24)9-15(23)10-17(19)25/h4-7,9-10,12H,2-3,8H2,1H3
InChIKeyQFKJJMRCYZGXCN-UHFFFAOYSA-N
MW388.82 g/mol
LogP6.14
Rot. Bonds4

About 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine

3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine (PubChem CID 87511570) has the molecular formula C21H16ClF3N2 and a molecular weight of 388.82 g/mol. Its IUPAC name is 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine.

Molecular Properties

Compound Name3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
PubChem CID87511570
Molecular FormulaC21H16ClF3N2
Molecular Weight388.82 g/mol
Exact Mass388.10
IUPAC Name3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
SMILESCc1nnc(Cl)c(-c2c(F)cc(F)cc2F)c1-c1ccc(CC2CC2)cc1
InChIInChI=1S/C21H16ClF3N2/c1-11-18(14-6-4-13(5-7-14)8-12-2-3-12)20(21(22)27-26-11)19-16(24)9-15(23)10-17(19)25/h4-7,9-10,12H,2-3,8H2,1H3
InChIKeyQFKJJMRCYZGXCN-UHFFFAOYSA-N
XLogP6.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.82
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
The IUPAC name of 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine (CID 87511570) is 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine.
What is the SMILES notation for 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
The canonical SMILES for 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine is Cc1nnc(Cl)c(-c2c(F)cc(F)cc2F)c1-c1ccc(CC2CC2)cc1.
What is the InChIKey of 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
The InChIKey is QFKJJMRCYZGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2/c1-11-18(14-6-4-13(5-7-14)8-12-2-3-12)20(21(22)27-26-11)19-16(24)9-15(23)10-17(19)25/h4-7,9-10,12H,2-3,8H2,1H3.
What are the key properties of 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine?
3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine has a molecular weight of 388.82 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine is sourced from PubChem (CID 87511570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).