2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C16H27N3O2 — CID 82591371

IUPAC2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCCc1nn(CCCN(C)C)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C16H27N3O2/c1-4-13-16-12(11-15(20)21)7-5-8-14(16)19(17-13)10-6-9-18(2)3/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyZSUARMXXXMCXSZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.29
Rot. Bonds7

About 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591371) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591371
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCCc1nn(CCCN(C)C)c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C16H27N3O2/c1-4-13-16-12(11-15(20)21)7-5-8-14(16)19(17-13)10-6-9-18(2)3/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyZSUARMXXXMCXSZ-UHFFFAOYSA-N
XLogP2.29
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591371) is 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is CCc1nn(CCCN(C)C)c2c1C(CC(=O)O)CCC2.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is ZSUARMXXXMCXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-13-16-12(11-15(20)21)7-5-8-14(16)19(17-13)10-6-9-18(2)3/h12H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 293.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]-3-ethyl-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).