N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide

C30H35N5O2 — CID 46346478

IUPACN-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCCCCOc1ccc(-c2cc3c(N4CCC(C(=O)N(C)Cc5ccccc5)CC4)nccn3n2)cc1
InChIInChI=1S/C30H35N5O2/c1-3-4-20-37-26-12-10-24(11-13-26)27-21-28-29(31-16-19-35(28)32-27)34-17-14-25(15-18-34)30(36)33(2)22-23-8-6-5-7-9-23/h5-13,16,19,21,25H,3-4,14-15,17-18,20,22H2,1-2H3
InChIKeyMGVFJSZEGCENCL-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.45
Rot. Bonds9

About N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide

N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 46346478) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID46346478
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC NameN-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCCCCOc1ccc(-c2cc3c(N4CCC(C(=O)N(C)Cc5ccccc5)CC4)nccn3n2)cc1
InChIInChI=1S/C30H35N5O2/c1-3-4-20-37-26-12-10-24(11-13-26)27-21-28-29(31-16-19-35(28)32-27)34-17-14-25(15-18-34)30(36)33(2)22-23-8-6-5-7-9-23/h5-13,16,19,21,25H,3-4,14-15,17-18,20,22H2,1-2H3
InChIKeyMGVFJSZEGCENCL-UHFFFAOYSA-N
XLogP5.45
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20962102
1-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-4-carboxylic acid
CID 46507058
[4-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 50796471
2-(4-butoxyphenyl)-4-[4-(3-chlorophenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrazine
CID 45499247
N-benzyl-N-methyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 113004142
1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(1-phenylethyl)piperidine-4-carboxamide
CID 50797159
1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 50797076
4-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrazine
CID 53333721
N-[1-(4-fluorophenyl)ethyl]-1-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)piperidine-4-carboxamide
CID 50797136
N-[(3,4-dimethylphenyl)methyl]-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-4-carboxamide
CID 50797333
N-benzyl-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 17027116
N-benzyl-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-methylpiperidine-4-carboxamide
CID 30362833

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide (CID 46346478) is N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide is CCCCOc1ccc(-c2cc3c(N4CCC(C(=O)N(C)Cc5ccccc5)CC4)nccn3n2)cc1.
What is the InChIKey of N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is MGVFJSZEGCENCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-3-4-20-37-26-12-10-24(11-13-26)27-21-28-29(31-16-19-35(28)32-27)34-17-14-25(15-18-34)30(36)33(2)22-23-8-6-5-7-9-23/h5-13,16,19,21,25H,3-4,14-15,17-18,20,22H2,1-2H3.
What are the key properties of N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide?
N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(4-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 46346478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).