N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide

C22H31N5O2 — CID 78845819

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H31N5O2/c1-16(2)22(29)26-13-10-18(11-14-26)21(28)24-20-9-12-23-27(20)15-17-5-7-19(8-6-17)25(3)4/h5-9,12,16,18H,10-11,13-15H2,1-4H3,(H,24,28)
InChIKeyLISBTVWSRLVNKO-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (PubChem CID 78845819) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
PubChem CID78845819
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
SMILESCC(C)C(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H31N5O2/c1-16(2)22(29)26-13-10-18(11-14-26)21(28)24-20-9-12-23-27(20)15-17-5-7-19(8-6-17)25(3)4/h5-9,12,16,18H,10-11,13-15H2,1-4H3,(H,24,28)
InChIKeyLISBTVWSRLVNKO-UHFFFAOYSA-N
XLogP2.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 78806628
1-(2-methylpropanoyl)-N-(2-phenylpyrazol-3-yl)piperidine-4-carboxamide
CID 146091632
N-(2-benzylpyrazol-3-yl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55631067
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
2,2,2-trifluoroethyl 4-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 30095306
1-N,4-N-bis[2-[2-(dimethylamino)ethyl]pyrazol-3-yl]cyclohexane-1,4-dicarboxamide
CID 167816670
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 78806592
tert-butyl 4-[[2-(2-methylpropyl)pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 60601124
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 78806750
N-[[4-(dimethylamino)phenyl]methyl]-N-(4-methoxyphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 78845751
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide (CID 78845819) is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide is CC(C)C(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
The InChIKey is LISBTVWSRLVNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16(2)22(29)26-13-10-18(11-14-26)21(28)24-20-9-12-23-27(20)15-17-5-7-19(8-6-17)25(3)4/h5-9,12,16,18H,10-11,13-15H2,1-4H3,(H,24,28).
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide?
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 78845819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).