N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C21H31N5O3 — CID 131950360

IUPACN-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)NCC2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)CC1=O
InChIInChI=1S/C21H31N5O3/c1-4-7-26-13-17(10-19(26)27)21(29)22-12-16-5-8-25(9-6-16)20(28)11-18-14(2)23-24-15(18)3/h4,16-17H,1,5-13H2,2-3H3,(H,22,29)(H,23,24)
InChIKeyHLCHUFJYLHRWAI-UHFFFAOYSA-N
MW401.51 g/mol
LogP0.96
Rot. Bonds7

About N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 131950360) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID131950360
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)NCC2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)CC1=O
InChIInChI=1S/C21H31N5O3/c1-4-7-26-13-17(10-19(26)27)21(29)22-12-16-5-8-25(9-6-16)20(28)11-18-14(2)23-24-15(18)3/h4,16-17H,1,5-13H2,2-3H3,(H,22,29)(H,23,24)
InChIKeyHLCHUFJYLHRWAI-UHFFFAOYSA-N
XLogP0.96
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 131950360) is N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1CC(C(=O)NCC2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)CC1=O.
What is the InChIKey of N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is HLCHUFJYLHRWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-4-7-26-13-17(10-19(26)27)21(29)22-12-16-5-8-25(9-6-16)20(28)11-18-14(2)23-24-15(18)3/h4,16-17H,1,5-13H2,2-3H3,(H,22,29)(H,23,24).
What are the key properties of N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl]methyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 131950360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).