2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile

C16H10BrF2N3 — CID 178020614

IUPAC2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile
SMILESN#CCc1cc(Br)cc2cnn(Cc3ccc(F)c(F)c3)c12
InChIInChI=1S/C16H10BrF2N3/c17-13-6-11(3-4-20)16-12(7-13)8-21-22(16)9-10-1-2-14(18)15(19)5-10/h1-2,5-8H,3,9H2
InChIKeyNXXNRCQMKJNHPN-UHFFFAOYSA-N
MW362.18 g/mol
LogP4.19
Rot. Bonds3

About 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile

2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile (PubChem CID 178020614) has the molecular formula C16H10BrF2N3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile
PubChem CID178020614
Molecular FormulaC16H10BrF2N3
Molecular Weight362.18 g/mol
Exact Mass361.00
IUPAC Name2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile
SMILESN#CCc1cc(Br)cc2cnn(Cc3ccc(F)c(F)c3)c12
InChIInChI=1S/C16H10BrF2N3/c17-13-6-11(3-4-20)16-12(7-13)8-21-22(16)9-10-1-2-14(18)15(19)5-10/h1-2,5-8H,3,9H2
InChIKeyNXXNRCQMKJNHPN-UHFFFAOYSA-N
XLogP4.19
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile?
The IUPAC name of 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile (CID 178020614) is 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile?
The canonical SMILES for 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile is N#CCc1cc(Br)cc2cnn(Cc3ccc(F)c(F)c3)c12.
What is the InChIKey of 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile?
The InChIKey is NXXNRCQMKJNHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2N3/c17-13-6-11(3-4-20)16-12(7-13)8-21-22(16)9-10-1-2-14(18)15(19)5-10/h1-2,5-8H,3,9H2.
What are the key properties of 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile?
2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile has a molecular weight of 362.18 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(3,4-difluorophenyl)methyl]indazol-7-yl]acetonitrile is sourced from PubChem (CID 178020614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).