5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide

C29H31ClN4O4 — CID 135910358

IUPAC5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide
SMILESCC(C)NCCOc1ccccc1CN(C)C(=O)c1cc(-c2ccnn2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C29H31ClN4O4/c1-19(2)31-14-15-38-28-11-7-4-8-20(28)18-33(3)29(37)22-16-21(26(35)17-27(22)36)24-12-13-32-34(24)25-10-6-5-9-23(25)30/h4-13,16-17,19,31,35-36H,14-15,18H2,1-3H3
InChIKeySXNJFKRFNLIHTI-UHFFFAOYSA-N
MW535.04 g/mol
LogP5.25
Rot. Bonds10

About 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide

5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide (PubChem CID 135910358) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide
PubChem CID135910358
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC Name5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide
SMILESCC(C)NCCOc1ccccc1CN(C)C(=O)c1cc(-c2ccnn2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C29H31ClN4O4/c1-19(2)31-14-15-38-28-11-7-4-8-20(28)18-33(3)29(37)22-16-21(26(35)17-27(22)36)24-12-13-32-34(24)25-10-6-5-9-23(25)30/h4-13,16-17,19,31,35-36H,14-15,18H2,1-3H3
InChIKeySXNJFKRFNLIHTI-UHFFFAOYSA-N
XLogP5.25
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-N-methyl-5-[2-(2-methylphenyl)pyrazol-3-yl]benzamide
CID 135910338
5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide
CID 135899218
2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 135513035
N-[(2-chlorophenyl)methyl]-5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
CID 135899141
4-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 81230248
N-[(2-chlorophenyl)methyl]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 79532591
5-chloro-N-[2-(2-chlorophenoxy)ethyl]-2-hydroxy-N-methylbenzamide
CID 18119348
N-[(2-chlorophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 60683172
3-hydroxy-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 61417620
2-chloro-N-[(2-chlorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60628317
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
5-fluoro-2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 79882419

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide?
The IUPAC name of 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide (CID 135910358) is 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide?
The canonical SMILES for 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide is CC(C)NCCOc1ccccc1CN(C)C(=O)c1cc(-c2ccnn2-c2ccccc2Cl)c(O)cc1O.
What is the InChIKey of 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide?
The InChIKey is SXNJFKRFNLIHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-19(2)31-14-15-38-28-11-7-4-8-20(28)18-33(3)29(37)22-16-21(26(35)17-27(22)36)24-12-13-32-34(24)25-10-6-5-9-23(25)30/h4-13,16-17,19,31,35-36H,14-15,18H2,1-3H3.
What are the key properties of 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide?
5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide has a molecular weight of 535.04 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 135910358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).