2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C23H19ClFN5O3 — CID 158531670

IUPAC2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1
InChIInChI=1S/C23H19ClFN5O3/c1-27-15-5-2-13(3-6-15)8-20(32)29-11-19-21(23(26)33)22(28-30(19)10-16(29)12-31)14-4-7-18(25)17(24)9-14/h2-7,9,16,31H,8,10-12H2,(H2,26,33)
InChIKeyZGCWUHTXRVWMSP-UHFFFAOYSA-N
MW467.89 g/mol
LogP2.94
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 158531670) has the molecular formula C23H19ClFN5O3 and a molecular weight of 467.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID158531670
Molecular FormulaC23H19ClFN5O3
Molecular Weight467.89 g/mol
Exact Mass467.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1
InChIInChI=1S/C23H19ClFN5O3/c1-27-15-5-2-13(3-6-15)8-20(32)29-11-19-21(23(26)33)22(28-30(19)10-16(29)12-31)14-4-7-18(25)17(24)9-14/h2-7,9,16,31H,8,10-12H2,(H2,26,33)
InChIKeyZGCWUHTXRVWMSP-UHFFFAOYSA-N
XLogP2.94
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 158531670) is 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is [C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is ZGCWUHTXRVWMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3/c1-27-15-5-2-13(3-6-15)8-20(32)29-11-19-21(23(26)33)22(28-30(19)10-16(29)12-31)14-4-7-18(25)17(24)9-14/h2-7,9,16,31H,8,10-12H2,(H2,26,33).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 467.89 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 158531670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).