4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile

C21H17FN4 — CID 166907779

IUPAC4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc3nn(C)cc3c2)n1C
InChIInChI=1S/C21H17FN4/c1-13-8-18(14-4-5-16(11-23)19(22)10-14)21(26(13)3)15-6-7-20-17(9-15)12-25(2)24-20/h4-10,12H,1-3H3
InChIKeyLUSGTBCQQYQHKV-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.57
Rot. Bonds2

About 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile

4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile (PubChem CID 166907779) has the molecular formula C21H17FN4 and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
PubChem CID166907779
Molecular FormulaC21H17FN4
Molecular Weight344.39 g/mol
Exact Mass344.14
IUPAC Name4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc3nn(C)cc3c2)n1C
InChIInChI=1S/C21H17FN4/c1-13-8-18(14-4-5-16(11-23)19(22)10-14)21(26(13)3)15-6-7-20-17(9-15)12-25(2)24-20/h4-10,12H,1-3H3
InChIKeyLUSGTBCQQYQHKV-UHFFFAOYSA-N
XLogP4.57
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile (CID 166907779) is 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile is Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc3nn(C)cc3c2)n1C.
What is the InChIKey of 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?
The InChIKey is LUSGTBCQQYQHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4/c1-13-8-18(14-4-5-16(11-23)19(22)10-14)21(26(13)3)15-6-7-20-17(9-15)12-25(2)24-20/h4-10,12H,1-3H3.
What are the key properties of 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile?
4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile has a molecular weight of 344.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166907779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).