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

C28H30Cl2N4O2 — CID 44568185

IUPAC1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
InChIInChI=1S/C28H29ClN4O2.ClH/c1-3-30-17-21-9-12-25(13-10-21)31-28(34)26-15-20(2)33(32-26)18-23-16-24(29)11-14-27(23)35-19-22-7-5-4-6-8-22;/h4-16,30H,3,17-19H2,1-2H3,(H,31,34);1H
InChIKeyKTKWWIWXOFVLML-UHFFFAOYSA-N
MW525.48 g/mol
LogP6.26
Rot. Bonds10

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

1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 44568185) has the molecular formula C28H30Cl2N4O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID44568185
Molecular FormulaC28H30Cl2N4O2
Molecular Weight525.48 g/mol
Exact Mass524.17
IUPAC Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
InChIInChI=1S/C28H29ClN4O2.ClH/c1-3-30-17-21-9-12-25(13-10-21)31-28(34)26-15-20(2)33(32-26)18-23-16-24(29)11-14-27(23)35-19-22-7-5-4-6-8-22;/h4-16,30H,3,17-19H2,1-2H3,(H,31,34);1H
InChIKeyKTKWWIWXOFVLML-UHFFFAOYSA-N
XLogP6.26
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (CID 44568185) is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is CCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl.
What is the InChIKey of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is KTKWWIWXOFVLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2.ClH/c1-3-30-17-21-9-12-25(13-10-21)31-28(34)26-15-20(2)33(32-26)18-23-16-24(29)11-14-27(23)35-19-22-7-5-4-6-8-22;/h4-16,30H,3,17-19H2,1-2H3,(H,31,34);1H.
What are the key properties of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 525.48 g/mol, XLogP of 6.26, 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-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).