1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride

C25H32Cl2N4O2 — CID 44568706

IUPAC1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-17(2)16-32-24-11-8-21(26)13-20(24)15-30-18(3)12-23(28-30)25(31)27-22-9-6-19(7-10-22)14-29(4)5;/h6-13,17H,14-16H2,1-5H3,(H,27,31);1H
InChIKeyUPPZRYICELBVHI-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.66
Rot. Bonds9

About 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 44568706) has the molecular formula C25H32Cl2N4O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID44568706
Molecular FormulaC25H32Cl2N4O2
Molecular Weight491.46 g/mol
Exact Mass490.19
IUPAC Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-17(2)16-32-24-11-8-21(26)13-20(24)15-30-18(3)12-23(28-30)25(31)27-22-9-6-19(7-10-22)14-29(4)5;/h6-13,17H,14-16H2,1-5H3,(H,27,31);1H
InChIKeyUPPZRYICELBVHI-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 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (CID 44568706) is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is UPPZRYICELBVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2.ClH/c1-17(2)16-32-24-11-8-21(26)13-20(24)15-30-18(3)12-23(28-30)25(31)27-22-9-6-19(7-10-22)14-29(4)5;/h6-13,17H,14-16H2,1-5H3,(H,27,31);1H.
What are the key properties of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;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 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).