N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C16H16ClF2N3O — CID 16812988

IUPACN-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(NCCCl)N1CCn2cccc2C1c1ccc(F)c(F)c1
InChIInChI=1S/C16H16ClF2N3O/c17-5-6-20-16(23)22-9-8-21-7-1-2-14(21)15(22)11-3-4-12(18)13(19)10-11/h1-4,7,10,15H,5-6,8-9H2,(H,20,23)
InChIKeyLAHRDCOYDZYPIH-UHFFFAOYSA-N
MW339.77 g/mol
LogP3.12
Rot. Bonds3

About N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 16812988) has the molecular formula C16H16ClF2N3O and a molecular weight of 339.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID16812988
Molecular FormulaC16H16ClF2N3O
Molecular Weight339.77 g/mol
Exact Mass339.09
IUPAC NameN-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESO=C(NCCCl)N1CCn2cccc2C1c1ccc(F)c(F)c1
InChIInChI=1S/C16H16ClF2N3O/c17-5-6-20-16(23)22-9-8-21-7-1-2-14(21)15(22)11-3-4-12(18)13(19)10-11/h1-4,7,10,15H,5-6,8-9H2,(H,20,23)
InChIKeyLAHRDCOYDZYPIH-UHFFFAOYSA-N
XLogP3.12
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 16812988) is N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is O=C(NCCCl)N1CCn2cccc2C1c1ccc(F)c(F)c1.
What is the InChIKey of N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is LAHRDCOYDZYPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O/c17-5-6-20-16(23)22-9-8-21-7-1-2-14(21)15(22)11-3-4-12(18)13(19)10-11/h1-4,7,10,15H,5-6,8-9H2,(H,20,23).
What are the key properties of N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 339.77 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 16812988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).