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

C26H25Cl2N3O3 — CID 44568182

IUPAC1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C26H24ClN3O3.ClH/c1-18-13-24(26(32)28-23-10-7-19(16-31)8-11-23)29-30(18)15-21-14-22(27)9-12-25(21)33-17-20-5-3-2-4-6-20;/h2-14,31H,15-17H2,1H3,(H,28,32);1H
InChIKeyRNXOLWASFROMKB-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.64
Rot. Bonds8

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

1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 44568182) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID44568182
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C26H24ClN3O3.ClH/c1-18-13-24(26(32)28-23-10-7-19(16-31)8-11-23)29-30(18)15-21-14-22(27)9-12-25(21)33-17-20-5-3-2-4-6-20;/h2-14,31H,15-17H2,1H3,(H,28,32);1H
InChIKeyRNXOLWASFROMKB-UHFFFAOYSA-N
XLogP5.64
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.64
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-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride (CID 44568182) is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl.
What is the InChIKey of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is RNXOLWASFROMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3.ClH/c1-18-13-24(26(32)28-23-10-7-19(16-31)8-11-23)29-30(18)15-21-14-22(27)9-12-25(21)33-17-20-5-3-2-4-6-20;/h2-14,31H,15-17H2,1H3,(H,28,32);1H.
What are the key properties of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride?
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 498.41 g/mol, XLogP of 5.64, 8 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-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).