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

C23H21ClN6O2S — CID 122639799

IUPAC2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1nc2cc(NC(=O)N3CCn4nc(-c5ccc(C)c(Cl)c5)c(C(N)=O)c4C3)ccc2s1
InChIInChI=1S/C23H21ClN6O2S/c1-12-3-4-14(9-16(12)24)21-20(22(25)31)18-11-29(7-8-30(18)28-21)23(32)27-15-5-6-19-17(10-15)26-13(2)33-19/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyAIEGYVLBBYYVJX-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.58
Rot. Bonds3

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

2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639799) has the molecular formula C23H21ClN6O2S and a molecular weight of 480.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122639799
Molecular FormulaC23H21ClN6O2S
Molecular Weight480.98 g/mol
Exact Mass480.11
IUPAC Name2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1nc2cc(NC(=O)N3CCn4nc(-c5ccc(C)c(Cl)c5)c(C(N)=O)c4C3)ccc2s1
InChIInChI=1S/C23H21ClN6O2S/c1-12-3-4-14(9-16(12)24)21-20(22(25)31)18-11-29(7-8-30(18)28-21)23(32)27-15-5-6-19-17(10-15)26-13(2)33-19/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,31)(H,27,32)
InChIKeyAIEGYVLBBYYVJX-UHFFFAOYSA-N
XLogP4.58
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-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-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639799) is 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-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-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1nc2cc(NC(=O)N3CCn4nc(-c5ccc(C)c(Cl)c5)c(C(N)=O)c4C3)ccc2s1.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is AIEGYVLBBYYVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S/c1-12-3-4-14(9-16(12)24)21-20(22(25)31)18-11-29(7-8-30(18)28-21)23(32)27-15-5-6-19-17(10-15)26-13(2)33-19/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,31)(H,27,32).
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 480.98 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).