2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide

C13H11Cl2FN4O — CID 118080295

IUPAC2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2cc(Cl)c(F)c(Cl)c2)nn2c1CNCC2
InChIInChI=1S/C13H11Cl2FN4O/c14-7-3-6(4-8(15)11(7)16)12-10(13(17)21)9-5-18-1-2-20(9)19-12/h3-4,18H,1-2,5H2,(H2,17,21)
InChIKeyRADHFJVTFOTFTI-UHFFFAOYSA-N
MW329.16 g/mol
LogP2.20
Rot. Bonds2

About 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 118080295) has the molecular formula C13H11Cl2FN4O and a molecular weight of 329.16 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID118080295
Molecular FormulaC13H11Cl2FN4O
Molecular Weight329.16 g/mol
Exact Mass328.03
IUPAC Name2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1c(-c2cc(Cl)c(F)c(Cl)c2)nn2c1CNCC2
InChIInChI=1S/C13H11Cl2FN4O/c14-7-3-6(4-8(15)11(7)16)12-10(13(17)21)9-5-18-1-2-20(9)19-12/h3-4,18H,1-2,5H2,(H2,17,21)
InChIKeyRADHFJVTFOTFTI-UHFFFAOYSA-N
XLogP2.20
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 118080295) is 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide is NC(=O)c1c(-c2cc(Cl)c(F)c(Cl)c2)nn2c1CNCC2.
What is the InChIKey of 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is RADHFJVTFOTFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN4O/c14-7-3-6(4-8(15)11(7)16)12-10(13(17)21)9-5-18-1-2-20(9)19-12/h3-4,18H,1-2,5H2,(H2,17,21).
What are the key properties of 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide?
2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 329.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 118080295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).