2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C23H20ClN5O2 — CID 159478173

IUPAC2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3CC2C)cc1
InChIInChI=1S/C23H20ClN5O2/c1-14-12-29-19(13-28(14)20(30)10-15-6-8-18(26-2)9-7-15)21(23(25)31)22(27-29)16-4-3-5-17(24)11-16/h3-9,11,14H,10,12-13H2,1H3,(H2,25,31)
InChIKeyLWQOVZJPXMUWQY-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.83
Rot. Bonds4

About 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 159478173) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID159478173
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3CC2C)cc1
InChIInChI=1S/C23H20ClN5O2/c1-14-12-29-19(13-28(14)20(30)10-15-6-8-18(26-2)9-7-15)21(23(25)31)22(27-29)16-4-3-5-17(24)11-16/h3-9,11,14H,10,12-13H2,1H3,(H2,25,31)
InChIKeyLWQOVZJPXMUWQY-UHFFFAOYSA-N
XLogP3.83
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 159478173) is 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is [C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3CC2C)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is LWQOVZJPXMUWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-14-12-29-19(13-28(14)20(30)10-15-6-8-18(26-2)9-7-15)21(23(25)31)22(27-29)16-4-3-5-17(24)11-16/h3-9,11,14H,10,12-13H2,1H3,(H2,25,31).
What are the key properties of 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 159478173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).