5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide

C22H22ClN7O2 — CID 55850404

IUPAC5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCCCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C22H22ClN7O2/c1-15-16(13-29(26-15)17-8-4-3-5-9-17)7-6-10-24-22(31)18-11-19(23)20(12-21(18)32-2)30-14-25-27-28-30/h3-5,8-9,11-14H,6-7,10H2,1-2H3,(H,24,31)
InChIKeyZPDYJHJCAYZVBE-UHFFFAOYSA-N
MW451.92 g/mol
LogP3.18
Rot. Bonds8

About 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide

5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide (PubChem CID 55850404) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide
PubChem CID55850404
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCCCc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C22H22ClN7O2/c1-15-16(13-29(26-15)17-8-4-3-5-9-17)7-6-10-24-22(31)18-11-19(23)20(12-21(18)32-2)30-14-25-27-28-30/h3-5,8-9,11-14H,6-7,10H2,1-2H3,(H,24,31)
InChIKeyZPDYJHJCAYZVBE-UHFFFAOYSA-N
XLogP3.18
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 55644256
N-[2-(1-benzothiophen-3-yl)ethyl]-5-chloro-2-methoxy-4-(tetrazol-1-yl)benzamide
CID 87005767
5-chloro-2-methoxy-4-(tetrazol-1-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 87000680
5-chloro-N-[[2-(methanesulfonamido)phenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
CID 55776331
4-methyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1H-pyrrole-3-carboxamide
CID 122131967
3,6-dichloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]pyridine-2-carboxamide
CID 46473562
2-chloro-5-(dimethylsulfamoyl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 46426763
5-chloro-2-methoxy-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-4-(tetrazol-1-yl)benzamide
CID 55773010
5-chloro-2-methoxy-N-[3-(phenylcarbamoylamino)phenyl]-4-(tetrazol-1-yl)benzamide
CID 55776312
5-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
CID 87002077
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-oxo-1H-quinoline-3-carboxamide
CID 55721874
2-cyclobutyloxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 86971711

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide (CID 55850404) is 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCCCc1cn(-c2ccccc2)nc1C.
What is the InChIKey of 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide?
The InChIKey is ZPDYJHJCAYZVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-15-16(13-29(26-15)17-8-4-3-5-9-17)7-6-10-24-22(31)18-11-19(23)20(12-21(18)32-2)30-14-25-27-28-30/h3-5,8-9,11-14H,6-7,10H2,1-2H3,(H,24,31).
What are the key properties of 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide?
5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 451.92 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 55850404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).