N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride

C25H32Cl2N4O2 — CID 44568594

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-17(2)16-32-23-11-10-22(26)13-21(23)15-30-18(3)12-24(28-30)27-25(31)20-8-6-19(7-9-20)14-29(4)5;/h6-13,17H,14-16H2,1-5H3,(H,27,28,31);1H
InChIKeyJPTRAXGRGCFOEN-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.66
Rot. Bonds9

About N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride (PubChem CID 44568594) has the molecular formula C25H32Cl2N4O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride
PubChem CID44568594
Molecular FormulaC25H32Cl2N4O2
Molecular Weight491.46 g/mol
Exact Mass490.19
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-17(2)16-32-23-11-10-22(26)13-21(23)15-30-18(3)12-24(28-30)27-25(31)20-8-6-19(7-9-20)14-29(4)5;/h6-13,17H,14-16H2,1-5H3,(H,27,28,31);1H
InChIKeyJPTRAXGRGCFOEN-UHFFFAOYSA-N
XLogP5.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride (CID 44568594) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride is Cc1cc(NC(=O)c2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride?
The InChIKey is JPTRAXGRGCFOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2.ClH/c1-17(2)16-32-23-11-10-22(26)13-21(23)15-30-18(3)12-24(28-30)27-25(31)20-8-6-19(7-9-20)14-29(4)5;/h6-13,17H,14-16H2,1-5H3,(H,27,28,31);1H.
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride has a molecular weight of 491.46 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[(dimethylamino)methyl]benzamide;hydrochloride is sourced from PubChem (CID 44568594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).