1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole

C20H17ClFN3 — CID 137458423

IUPAC1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole
SMILESCc1nn(C)c(-n2cc(C)c3ccccc32)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClFN3/c1-12-11-25(18-7-5-4-6-15(12)18)20-19(13(2)23-24(20)3)16-9-8-14(22)10-17(16)21/h4-11H,1-3H3
InChIKeyIWDALACGLNJDQK-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.44
Rot. Bonds2

About 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole

1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole (PubChem CID 137458423) has the molecular formula C20H17ClFN3 and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole.

Molecular Properties

Compound Name1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole
PubChem CID137458423
Molecular FormulaC20H17ClFN3
Molecular Weight353.83 g/mol
Exact Mass353.11
IUPAC Name1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole
SMILESCc1nn(C)c(-n2cc(C)c3ccccc32)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClFN3/c1-12-11-25(18-7-5-4-6-15(12)18)20-19(13(2)23-24(20)3)16-9-8-14(22)10-17(16)21/h4-11H,1-3H3
InChIKeyIWDALACGLNJDQK-UHFFFAOYSA-N
XLogP5.44
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole?
The IUPAC name of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole (CID 137458423) is 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole.
What is the SMILES notation for 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole?
The canonical SMILES for 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole is Cc1nn(C)c(-n2cc(C)c3ccccc32)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole?
The InChIKey is IWDALACGLNJDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3/c1-12-11-25(18-7-5-4-6-15(12)18)20-19(13(2)23-24(20)3)16-9-8-14(22)10-17(16)21/h4-11H,1-3H3.
What are the key properties of 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole?
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole has a molecular weight of 353.83 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-3-methylindole is sourced from PubChem (CID 137458423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).