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

C31H34Cl2N4O2 — CID 44568301

IUPAC1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C31H33ClN4O2.ClH/c1-23-18-29(31(37)33-28-13-10-24(11-14-28)20-35-16-6-3-7-17-35)34-36(23)21-26-19-27(32)12-15-30(26)38-22-25-8-4-2-5-9-25;/h2,4-5,8-15,18-19H,3,6-7,16-17,20-22H2,1H3,(H,33,37);1H
InChIKeyQSEJNNBUVALTRZ-UHFFFAOYSA-N
MW565.55 g/mol
LogP7.13
Rot. Bonds9

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

1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (PubChem CID 44568301) has the molecular formula C31H34Cl2N4O2 and a molecular weight of 565.55 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
PubChem CID44568301
Molecular FormulaC31H34Cl2N4O2
Molecular Weight565.55 g/mol
Exact Mass564.21
IUPAC Name1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C31H33ClN4O2.ClH/c1-23-18-29(31(37)33-28-13-10-24(11-14-28)20-35-16-6-3-7-17-35)34-36(23)21-26-19-27(32)12-15-30(26)38-22-25-8-4-2-5-9-25;/h2,4-5,8-15,18-19H,3,6-7,16-17,20-22H2,1H3,(H,33,37);1H
InChIKeyQSEJNNBUVALTRZ-UHFFFAOYSA-N
XLogP7.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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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
CID 24785079
1-[(5-Chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(1,1-dimethylethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 25002703
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CID 44247566
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 44448347
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 44448443
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide
CID 44448444
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 44448445
1-[[5-Chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxamide
CID 44448446
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 44448486
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-3-carboxamide
CID 44448488
N-benzyl-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 44448521

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (CID 44568301) is 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl.
What is the InChIKey of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is QSEJNNBUVALTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2.ClH/c1-23-18-29(31(37)33-28-13-10-24(11-14-28)20-35-16-6-3-7-17-35)34-36(23)21-26-19-27(32)12-15-30(26)38-22-25-8-4-2-5-9-25;/h2,4-5,8-15,18-19H,3,6-7,16-17,20-22H2,1H3,(H,33,37);1H.
What are the key properties of 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 565.55 g/mol, XLogP of 7.13, 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]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).