3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline

C16H20BrN5 — CID 165434706

IUPAC3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline
SMILESCC1CCc2nnc(N3CC(Cn4cc(Br)cn4)C3)cc2C1
InChIInChI=1S/C16H20BrN5/c1-11-2-3-15-13(4-11)5-16(20-19-15)21-7-12(8-21)9-22-10-14(17)6-18-22/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyIVRHUZNZIXWIJB-UHFFFAOYSA-N
MW362.28 g/mol
LogP2.70
Rot. Bonds3

About 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline

3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline (PubChem CID 165434706) has the molecular formula C16H20BrN5 and a molecular weight of 362.28 g/mol. Its IUPAC name is 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline.

Molecular Properties

Compound Name3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline
PubChem CID165434706
Molecular FormulaC16H20BrN5
Molecular Weight362.28 g/mol
Exact Mass361.09
IUPAC Name3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline
SMILESCC1CCc2nnc(N3CC(Cn4cc(Br)cn4)C3)cc2C1
InChIInChI=1S/C16H20BrN5/c1-11-2-3-15-13(4-11)5-16(20-19-15)21-7-12(8-21)9-22-10-14(17)6-18-22/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyIVRHUZNZIXWIJB-UHFFFAOYSA-N
XLogP2.70
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline?
The IUPAC name of 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline (CID 165434706) is 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline.
What is the SMILES notation for 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline?
The canonical SMILES for 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline is CC1CCc2nnc(N3CC(Cn4cc(Br)cn4)C3)cc2C1.
What is the InChIKey of 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline?
The InChIKey is IVRHUZNZIXWIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5/c1-11-2-3-15-13(4-11)5-16(20-19-15)21-7-12(8-21)9-22-10-14(17)6-18-22/h5-6,10-12H,2-4,7-9H2,1H3.
What are the key properties of 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline?
3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline has a molecular weight of 362.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydrocinnoline is sourced from PubChem (CID 165434706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).