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

C22H18ClFN6O2 — CID 122650875

IUPAC2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)ccc1C#N
InChIInChI=1S/C22H18ClFN6O2/c1-12-8-15(4-2-14(12)10-25)27-22(32)29-6-7-30-18(11-29)19(21(26)31)20(28-30)13-3-5-17(24)16(23)9-13/h2-5,8-9H,6-7,11H2,1H3,(H2,26,31)(H,27,32)
InChIKeyOSBPOALEACAYCC-UHFFFAOYSA-N
MW452.88 g/mol
LogP3.67
Rot. Bonds3

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

2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122650875) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122650875
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)ccc1C#N
InChIInChI=1S/C22H18ClFN6O2/c1-12-8-15(4-2-14(12)10-25)27-22(32)29-6-7-30-18(11-29)19(21(26)31)20(28-30)13-3-5-17(24)16(23)9-13/h2-5,8-9H,6-7,11H2,1H3,(H2,26,31)(H,27,32)
InChIKeyOSBPOALEACAYCC-UHFFFAOYSA-N
XLogP3.67
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122650875) is 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-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-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1cc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)ccc1C#N.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is OSBPOALEACAYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c1-12-8-15(4-2-14(12)10-25)27-22(32)29-6-7-30-18(11-29)19(21(26)31)20(28-30)13-3-5-17(24)16(23)9-13/h2-5,8-9H,6-7,11H2,1H3,(H2,26,31)(H,27,32).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 452.88 g/mol, XLogP of 3.67, 3 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)-5-N-(4-cyano-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122650875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).