2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C22H18ClFN6O3 — CID 118061910

IUPAC2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1
InChIInChI=1S/C22H18ClFN6O3/c23-16-7-13(3-6-17(16)24)20-19(21(26)32)18-10-29(15(11-31)9-30(18)28-20)22(33)27-14-4-1-12(8-25)2-5-14/h1-7,15,31H,9-11H2,(H2,26,32)(H,27,33)
InChIKeyINSMFZUXZFUTBQ-UHFFFAOYSA-N
MW468.88 g/mol
LogP2.72
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061910) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118061910
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1
InChIInChI=1S/C22H18ClFN6O3/c23-16-7-13(3-6-17(16)24)20-19(21(26)32)18-10-29(15(11-31)9-30(18)28-20)22(33)27-14-4-1-12(8-25)2-5-14/h1-7,15,31H,9-11H2,(H2,26,32)(H,27,33)
InChIKeyINSMFZUXZFUTBQ-UHFFFAOYSA-N
XLogP2.72
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061910) is 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is N#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is INSMFZUXZFUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c23-16-7-13(3-6-17(16)24)20-19(21(26)32)18-10-29(15(11-31)9-30(18)28-20)22(33)27-14-4-1-12(8-25)2-5-14/h1-7,15,31H,9-11H2,(H2,26,32)(H,27,33).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 468.88 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).