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

C25H32Cl2N4O2 — CID 44568704

IUPAC1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-5-27-14-19-6-9-22(10-7-19)28-25(31)23-12-18(4)30(29-23)15-20-13-21(26)8-11-24(20)32-16-17(2)3;/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,31);1H
InChIKeyLSFJUIDZJSGZLZ-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.71
Rot. Bonds10

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

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 44568704) 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-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID44568704
Molecular FormulaC25H32Cl2N4O2
Molecular Weight491.46 g/mol
Exact Mass490.19
IUPAC Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-5-27-14-19-6-9-22(10-7-19)28-25(31)23-12-18(4)30(29-23)15-20-13-21(26)8-11-24(20)32-16-17(2)3;/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,31);1H
InChIKeyLSFJUIDZJSGZLZ-UHFFFAOYSA-N
XLogP5.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23696344
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CID 137640185
4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide
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1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
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CID 25002355
1-[(5-Chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(1,1-dimethylethyl)-5-methyl-1H-pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (CID 44568704) is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is CCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl.
What is the InChIKey of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is LSFJUIDZJSGZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2.ClH/c1-5-27-14-19-6-9-22(10-7-19)28-25(31)23-12-18(4)30(29-23)15-20-13-21(26)8-11-24(20)32-16-17(2)3;/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,31);1H.
What are the key properties of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 491.46 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 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-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).