[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid

C19H21Cl2N3O3 — CID 68815739

IUPAC[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC(=O)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H21Cl2N3O3/c1-12(2)24(19(26)27)11-17(25)23-9-8-22-7-3-4-16(22)18(23)13-5-6-14(20)15(21)10-13/h3-7,10,12,18H,8-9,11H2,1-2H3,(H,26,27)
InChIKeyNPMVEVXSBQKVSL-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.11
Rot. Bonds4

About [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid

[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid (PubChem CID 68815739) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid
PubChem CID68815739
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC(=O)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H21Cl2N3O3/c1-12(2)24(19(26)27)11-17(25)23-9-8-22-7-3-4-16(22)18(23)13-5-6-14(20)15(21)10-13/h3-7,10,12,18H,8-9,11H2,1-2H3,(H,26,27)
InChIKeyNPMVEVXSBQKVSL-UHFFFAOYSA-N
XLogP4.11
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid (CID 68815739) is [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid is CC(C)N(CC(=O)N1CCn2cccc2C1c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid?
The InChIKey is NPMVEVXSBQKVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-12(2)24(19(26)27)11-17(25)23-9-8-22-7-3-4-16(22)18(23)13-5-6-14(20)15(21)10-13/h3-7,10,12,18H,8-9,11H2,1-2H3,(H,26,27).
What are the key properties of [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid?
[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid has a molecular weight of 410.30 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 68815739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).