N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide

C26H24ClN3O3 — CID 140539404

IUPACN-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
SMILESCc1cc(CONC(=O)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C26H24ClN3O3/c1-19-14-24(18-33-29-26(31)21-10-6-3-7-11-21)28-30(19)16-22-15-23(27)12-13-25(22)32-17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,29,31)
InChIKeyCXZKVDOETOXTCU-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.33
Rot. Bonds9

About N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide

N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide (PubChem CID 140539404) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
PubChem CID140539404
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC NameN-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
SMILESCc1cc(CONC(=O)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C26H24ClN3O3/c1-19-14-24(18-33-29-26(31)21-10-6-3-7-11-21)28-30(19)16-22-15-23(27)12-13-25(22)32-17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,29,31)
InChIKeyCXZKVDOETOXTCU-UHFFFAOYSA-N
XLogP5.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
CID 68910317
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 70971099
1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
CID 158920307
3-chloro-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]benzamide
CID 23019932
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide?
The IUPAC name of N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide (CID 140539404) is N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide.
What is the SMILES notation for N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide?
The canonical SMILES for N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide is Cc1cc(CONC(=O)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide?
The InChIKey is CXZKVDOETOXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-19-14-24(18-33-29-26(31)21-10-6-3-7-11-21)28-30(19)16-22-15-23(27)12-13-25(22)32-17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,29,31).
What are the key properties of N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide?
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide has a molecular weight of 461.95 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide is sourced from PubChem (CID 140539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).