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

C22H21ClFN5O2 — CID 122650972

IUPAC2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1C
InChIInChI=1S/C22H21ClFN5O2/c1-12-3-5-15(9-13(12)2)26-22(31)28-7-8-29-18(11-28)19(21(25)30)20(27-29)14-4-6-17(24)16(23)10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeyWNCQKQYTCGRUIQ-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.11
Rot. Bonds3

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

2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122650972) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122650972
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1C
InChIInChI=1S/C22H21ClFN5O2/c1-12-3-5-15(9-13(12)2)26-22(31)28-7-8-29-18(11-28)19(21(25)30)20(27-29)14-4-6-17(24)16(23)10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,30)(H,26,31)
InChIKeyWNCQKQYTCGRUIQ-UHFFFAOYSA-N
XLogP4.11
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122650972) is 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1ccc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1C.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is WNCQKQYTCGRUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-12-3-5-15(9-13(12)2)26-22(31)28-7-8-29-18(11-28)19(21(25)30)20(27-29)14-4-6-17(24)16(23)10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,30)(H,26,31).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 441.89 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-N-(3,4-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122650972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).