1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone

C19H16Cl2N6O — CID 170427031

IUPAC1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C19H16Cl2N6O/c20-14-2-1-13-17(11-8-23-24-9-11)15-10-26(5-6-27(15)19(13)18(14)21)16(28)7-12-3-4-22-25-12/h1-4,8-9H,5-7,10H2,(H,22,25)(H,23,24)
InChIKeyQUDAWZJHCWVLJB-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.65
Rot. Bonds3

About 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone

1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 170427031) has the molecular formula C19H16Cl2N6O and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID170427031
Molecular FormulaC19H16Cl2N6O
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Name1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C19H16Cl2N6O/c20-14-2-1-13-17(11-8-23-24-9-11)15-10-26(5-6-27(15)19(13)18(14)21)16(28)7-12-3-4-22-25-12/h1-4,8-9H,5-7,10H2,(H,22,25)(H,23,24)
InChIKeyQUDAWZJHCWVLJB-UHFFFAOYSA-N
XLogP3.65
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone (CID 170427031) is 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone is O=C(Cc1ccn[nH]1)N1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is QUDAWZJHCWVLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O/c20-14-2-1-13-17(11-8-23-24-9-11)15-10-26(5-6-27(15)19(13)18(14)21)16(28)7-12-3-4-22-25-12/h1-4,8-9H,5-7,10H2,(H,22,25)(H,23,24).
What are the key properties of 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone?
1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 415.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dichloro-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 170427031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).