2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone

C20H35N5O2 — CID 70743010

IUPAC2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)c1C
InChIInChI=1S/C20H35N5O2/c1-5-19-15(2)21-25(16(19)3)13-20(27)24-11-17(18(12-24)14-26)10-23-8-6-22(4)7-9-23/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyMGDDUSIHQMSLDX-QZTJIDSGSA-N
MW377.53 g/mol
LogP0.38
Rot. Bonds6

About 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 70743010) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID70743010
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)c1C
InChIInChI=1S/C20H35N5O2/c1-5-19-15(2)21-25(16(19)3)13-20(27)24-11-17(18(12-24)14-26)10-23-8-6-22(4)7-9-23/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyMGDDUSIHQMSLDX-QZTJIDSGSA-N
XLogP0.38
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone (CID 70743010) is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone is CCc1c(C)nn(CC(=O)N2C[C@@H](CN3CCN(C)CC3)[C@@H](CO)C2)c1C.
What is the InChIKey of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is MGDDUSIHQMSLDX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-5-19-15(2)21-25(16(19)3)13-20(27)24-11-17(18(12-24)14-26)10-23-8-6-22(4)7-9-23/h17-18,26H,5-14H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 377.53 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70743010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).