(7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole

C10H13FN2 — CID 129180688

IUPAC(7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole
SMILESCC1=CC2C=NN(C)[C@]2(C)C=C1F
InChIInChI=1S/C10H13FN2/c1-7-4-8-6-12-13(3)10(8,2)5-9(7)11/h4-6,8H,1-3H3/t8?,10-/m1/s1
InChIKeyPMBNSOMORBNQJW-LHIURRSHSA-N
MW180.23 g/mol
LogP2.11
Rot. Bonds

About (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole

(7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole (PubChem CID 129180688) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole.

Molecular Properties

Compound Name(7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole
PubChem CID129180688
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name(7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole
SMILESCC1=CC2C=NN(C)[C@]2(C)C=C1F
InChIInChI=1S/C10H13FN2/c1-7-4-8-6-12-13(3)10(8,2)5-9(7)11/h4-6,8H,1-3H3/t8?,10-/m1/s1
InChIKeyPMBNSOMORBNQJW-LHIURRSHSA-N
XLogP2.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole?
The IUPAC name of (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole (CID 129180688) is (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole.
What is the SMILES notation for (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole?
The canonical SMILES for (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole is CC1=CC2C=NN(C)[C@]2(C)C=C1F.
What is the InChIKey of (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole?
The InChIKey is PMBNSOMORBNQJW-LHIURRSHSA-N. The full InChI is InChI=1S/C10H13FN2/c1-7-4-8-6-12-13(3)10(8,2)5-9(7)11/h4-6,8H,1-3H3/t8?,10-/m1/s1.
What are the key properties of (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole?
(7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole has a molecular weight of 180.23 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-6-fluoro-1,5,7a-trimethyl-3aH-indazole is sourced from PubChem (CID 129180688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).