5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

C23H30ClN5O2 — CID 93006134

IUPAC5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESC[C@H]1CCCCN1CCCNC(=O)c1cc2n(n1)CCN(Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C23H30ClN5O2/c1-17-6-2-3-10-27(17)11-5-9-25-22(30)20-15-21-23(31)28(12-13-29(21)26-20)16-18-7-4-8-19(24)14-18/h4,7-8,14-15,17H,2-3,5-6,9-13,16H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyJNISMWLYBCYXNH-KRWDZBQOSA-N
MW443.98 g/mol
LogP3.19
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 93006134) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID93006134
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESC[C@H]1CCCCN1CCCNC(=O)c1cc2n(n1)CCN(Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C23H30ClN5O2/c1-17-6-2-3-10-27(17)11-5-9-25-22(30)20-15-21-23(31)28(12-13-29(21)26-20)16-18-7-4-8-19(24)14-18/h4,7-8,14-15,17H,2-3,5-6,9-13,16H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyJNISMWLYBCYXNH-KRWDZBQOSA-N
XLogP3.19
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (CID 93006134) is 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is C[C@H]1CCCCN1CCCNC(=O)c1cc2n(n1)CCN(Cc1cccc(Cl)c1)C2=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is JNISMWLYBCYXNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-17-6-2-3-10-27(17)11-5-9-25-22(30)20-15-21-23(31)28(12-13-29(21)26-20)16-18-7-4-8-19(24)14-18/h4,7-8,14-15,17H,2-3,5-6,9-13,16H2,1H3,(H,25,30)/t17-/m0/s1.
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 93006134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).