2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide

C26H27ClN6O2 — CID 55955069

IUPAC2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide
SMILESCc1ccc(-n2nc(C)c(CC(=O)NCc3cccc(NC(=O)Cn4cccn4)c3)c2C)cc1Cl
InChIInChI=1S/C26H27ClN6O2/c1-17-8-9-22(13-24(17)27)33-19(3)23(18(2)31-33)14-25(34)28-15-20-6-4-7-21(12-20)30-26(35)16-32-11-5-10-29-32/h4-13H,14-16H2,1-3H3,(H,28,34)(H,30,35)
InChIKeyJKYGWCCZVWMSCG-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.15
Rot. Bonds8

About 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide (PubChem CID 55955069) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide
PubChem CID55955069
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide
SMILESCc1ccc(-n2nc(C)c(CC(=O)NCc3cccc(NC(=O)Cn4cccn4)c3)c2C)cc1Cl
InChIInChI=1S/C26H27ClN6O2/c1-17-8-9-22(13-24(17)27)33-19(3)23(18(2)31-33)14-25(34)28-15-20-6-4-7-21(12-20)30-26(35)16-32-11-5-10-29-32/h4-13H,14-16H2,1-3H3,(H,28,34)(H,30,35)
InChIKeyJKYGWCCZVWMSCG-UHFFFAOYSA-N
XLogP4.15
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 55823265
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]acetamide
CID 55800468
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
CID 71886224
4-chloro-3-methylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55978865
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-methylbenzamide
CID 38965635
4-[[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylbenzamide
CID 56518026
2-(4-piperidin-1-ylsulfonylphenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide
CID 55978727
N-[3-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 87037168
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 38977433
2-(3-chlorophenyl)-4-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 55954545

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide (CID 55955069) is 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide is Cc1ccc(-n2nc(C)c(CC(=O)NCc3cccc(NC(=O)Cn4cccn4)c3)c2C)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide?
The InChIKey is JKYGWCCZVWMSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-17-8-9-22(13-24(17)27)33-19(3)23(18(2)31-33)14-25(34)28-15-20-6-4-7-21(12-20)30-26(35)16-32-11-5-10-29-32/h4-13H,14-16H2,1-3H3,(H,28,34)(H,30,35).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide?
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide has a molecular weight of 491.00 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide is sourced from PubChem (CID 55955069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).