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

C28H30Cl2N4O2 — CID 44568187

IUPAC1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C28H29ClN4O2.ClH/c1-20-15-26(28(34)30-25-12-9-21(10-13-25)17-32(2)3)31-33(20)18-23-16-24(29)11-14-27(23)35-19-22-7-5-4-6-8-22;/h4-16H,17-19H2,1-3H3,(H,30,34);1H
InChIKeyIFXCECACKOFMCQ-UHFFFAOYSA-N
MW525.48 g/mol
LogP6.21
Rot. Bonds9

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

1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 44568187) 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-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID44568187
Molecular FormulaC28H30Cl2N4O2
Molecular Weight525.48 g/mol
Exact Mass524.17
IUPAC Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C28H29ClN4O2.ClH/c1-20-15-26(28(34)30-25-12-9-21(10-13-25)17-32(2)3)31-33(20)18-23-16-24(29)11-14-27(23)35-19-22-7-5-4-6-8-22;/h4-16H,17-19H2,1-3H3,(H,30,34);1H
InChIKeyIFXCECACKOFMCQ-UHFFFAOYSA-N
XLogP6.21
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 56.21
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-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (CID 44568187) is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)Nc2ccc(CN(C)C)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl.
What is the InChIKey of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is IFXCECACKOFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2.ClH/c1-20-15-26(28(34)30-25-12-9-21(10-13-25)17-32(2)3)31-33(20)18-23-16-24(29)11-14-27(23)35-19-22-7-5-4-6-8-22;/h4-16H,17-19H2,1-3H3,(H,30,34);1H.
What are the key properties of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 525.48 g/mol, XLogP of 6.21, 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-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).