4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane

C27H34ClN5O3 — CID 176658967

IUPAC4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane
SMILESCC.CC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccc(C(=O)NCCN2CCOCC2)cc1Cl
InChIInChI=1S/C25H28ClN5O3.C2H6/c1-17-3-5-19(6-4-17)22-16-24(28-18(2)32)31(29-22)23-8-7-20(15-21(23)26)25(33)27-9-10-30-11-13-34-14-12-30;1-2/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)(H,28,32);1-2H3
InChIKeyZDYYVQOOHBJWLE-UHFFFAOYSA-N
MW512.05 g/mol
LogP4.55
Rot. Bonds7

About 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane

4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane (PubChem CID 176658967) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane.

Molecular Properties

Compound Name4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane
PubChem CID176658967
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Name4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane
SMILESCC.CC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccc(C(=O)NCCN2CCOCC2)cc1Cl
InChIInChI=1S/C25H28ClN5O3.C2H6/c1-17-3-5-19(6-4-17)22-16-24(28-18(2)32)31(29-22)23-8-7-20(15-21(23)26)25(33)27-9-10-30-11-13-34-14-12-30;1-2/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)(H,28,32);1-2H3
InChIKeyZDYYVQOOHBJWLE-UHFFFAOYSA-N
XLogP4.55
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US12409171, Name RG-0013047
CID 155424514
N-(2-Chloro-4-methylphenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 16022752
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
CID 42732388
4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 45488707
4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3525101
US10851080, Example 25
CID 76285141
US9896435, Example 25
CID 122578419
3-chloro-N-[(4R,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155564374
N-benzyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluorobenzamide
CID 1056783
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3,5-bis(trifluoromethyl)benzamide
CID 4433736
N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 4563083
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3,5-bis(trifluoromethyl)benzamide
CID 5138915

Frequently Asked Questions

What is the IUPAC name of 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane?
The IUPAC name of 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane (CID 176658967) is 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane.
What is the SMILES notation for 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane?
The canonical SMILES for 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane is CC.CC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccc(C(=O)NCCN2CCOCC2)cc1Cl.
What is the InChIKey of 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane?
The InChIKey is ZDYYVQOOHBJWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3.C2H6/c1-17-3-5-19(6-4-17)22-16-24(28-18(2)32)31(29-22)23-8-7-20(15-21(23)26)25(33)27-9-10-30-11-13-34-14-12-30;1-2/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)(H,28,32);1-2H3.
What are the key properties of 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane?
4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane has a molecular weight of 512.05 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetamido-3-(4-methylphenyl)pyrazol-1-yl]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide;ethane is sourced from PubChem (CID 176658967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).