3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride

C22H31Cl2N5O3 — CID 68910714

IUPAC3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
SMILESCc1cc(N2CCN(CCC(N)=O)CC2=O)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C22H30ClN5O3.ClH/c1-15(2)14-31-19-5-4-18(23)11-17(19)12-28-16(3)10-21(25-28)27-9-8-26(13-22(27)30)7-6-20(24)29;/h4-5,10-11,15H,6-9,12-14H2,1-3H3,(H2,24,29);1H
InChIKeySTKXRTFYMLCONJ-UHFFFAOYSA-N
MW484.43 g/mol
LogP2.87
Rot. Bonds9

About 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride

3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride (PubChem CID 68910714) has the molecular formula C22H31Cl2N5O3 and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
PubChem CID68910714
Molecular FormulaC22H31Cl2N5O3
Molecular Weight484.43 g/mol
Exact Mass483.18
IUPAC Name3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
SMILESCc1cc(N2CCN(CCC(N)=O)CC2=O)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C22H30ClN5O3.ClH/c1-15(2)14-31-19-5-4-18(23)11-17(19)12-28-16(3)10-21(25-28)27-9-8-26(13-22(27)30)7-6-20(24)29;/h4-5,10-11,15H,6-9,12-14H2,1-3H3,(H2,24,29);1H
InChIKeySTKXRTFYMLCONJ-UHFFFAOYSA-N
XLogP2.87
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride?
The IUPAC name of 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride (CID 68910714) is 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride.
What is the SMILES notation for 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride?
The canonical SMILES for 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride is Cc1cc(N2CCN(CCC(N)=O)CC2=O)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride?
The InChIKey is STKXRTFYMLCONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3.ClH/c1-15(2)14-31-19-5-4-18(23)11-17(19)12-28-16(3)10-21(25-28)27-9-8-26(13-22(27)30)7-6-20(24)29;/h4-5,10-11,15H,6-9,12-14H2,1-3H3,(H2,24,29);1H.
What are the key properties of 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride?
3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride has a molecular weight of 484.43 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride is sourced from PubChem (CID 68910714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).