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

C27H28Cl2N4O2 — CID 44568184

IUPAC1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
InChIInChI=1S/C27H27ClN4O2.ClH/c1-19-14-25(27(33)30-24-11-8-20(9-12-24)16-29-2)31-32(19)17-22-15-23(28)10-13-26(22)34-18-21-6-4-3-5-7-21;/h3-15,29H,16-18H2,1-2H3,(H,30,33);1H
InChIKeyZTRKNPKWZIDOQI-UHFFFAOYSA-N
MW511.45 g/mol
LogP5.87
Rot. Bonds9

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

1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (PubChem CID 44568184) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
PubChem CID44568184
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
InChIInChI=1S/C27H27ClN4O2.ClH/c1-19-14-25(27(33)30-24-11-8-20(9-12-24)16-29-2)31-32(19)17-22-15-23(28)10-13-26(22)34-18-21-6-4-3-5-7-21;/h3-15,29H,16-18H2,1-2H3,(H,30,33);1H
InChIKeyZTRKNPKWZIDOQI-UHFFFAOYSA-N
XLogP5.87
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.87
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]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (CID 44568184) is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl.
What is the InChIKey of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is ZTRKNPKWZIDOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2.ClH/c1-19-14-25(27(33)30-24-11-8-20(9-12-24)16-29-2)31-32(19)17-22-15-23(28)10-13-26(22)34-18-21-6-4-3-5-7-21;/h3-15,29H,16-18H2,1-2H3,(H,30,33);1H.
What are the key properties of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 511.45 g/mol, XLogP of 5.87, 9 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]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).