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

C23H18ClF3N6O2 — CID 118085430

IUPAC2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1ccc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC3)cc1Cl
InChIInChI=1S/C23H18ClF3N6O2/c1-12-2-3-13(8-17(12)24)20-19(21(29)34)18-11-32(6-7-33(18)31-20)22(35)30-15-5-4-14(10-28)16(9-15)23(25,26)27/h2-5,8-9H,6-7,11H2,1H3,(H2,29,34)(H,30,35)
InChIKeyKAPJQPNDAREBEJ-UHFFFAOYSA-N
MW502.88 g/mol
LogP4.55
Rot. Bonds3

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

2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118085430) has the molecular formula C23H18ClF3N6O2 and a molecular weight of 502.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118085430
Molecular FormulaC23H18ClF3N6O2
Molecular Weight502.88 g/mol
Exact Mass502.11
IUPAC Name2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1ccc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC3)cc1Cl
InChIInChI=1S/C23H18ClF3N6O2/c1-12-2-3-13(8-17(12)24)20-19(21(29)34)18-11-32(6-7-33(18)31-20)22(35)30-15-5-4-14(10-28)16(9-15)23(25,26)27/h2-5,8-9H,6-7,11H2,1H3,(H2,29,34)(H,30,35)
InChIKeyKAPJQPNDAREBEJ-UHFFFAOYSA-N
XLogP4.55
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.88
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Related Compounds

US9598423, Example 108
CID 118071186
US9598423, Example 167
CID 118061426
US9598423, Example 156
CID 118061644
US9598423, Example 162
CID 118061909
US9598423, Example 346
CID 118061910
US9598423, Example 21
CID 118061946
US9598423, Example 169
CID 118061948
US9598423, Example 157
CID 118062160
US9598423, Example 165
CID 118062363
US9598423, Example 163
CID 118062708
US9598423, Example 50
CID 118062905
US9598423, Example 10
CID 118069145

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118085430) is 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1ccc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC3)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is KAPJQPNDAREBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O2/c1-12-2-3-13(8-17(12)24)20-19(21(29)34)18-11-32(6-7-33(18)31-20)22(35)30-15-5-4-14(10-28)16(9-15)23(25,26)27/h2-5,8-9H,6-7,11H2,1H3,(H2,29,34)(H,30,35).
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 502.88 g/mol, XLogP of 4.55, 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-methylphenyl)-5-N-[4-cyano-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118085430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).