4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

C27H33ClN6O — CID 139801679

IUPAC4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCn1nc2c(c1N(CCN1CCN(c3cccc(Cl)c3)CC1)C(=O)c1ccc(N)cc1)CCCC2
InChIInChI=1S/C27H33ClN6O/c1-31-26(24-7-2-3-8-25(24)30-31)34(27(35)20-9-11-22(29)12-10-20)18-15-32-13-16-33(17-14-32)23-6-4-5-21(28)19-23/h4-6,9-12,19H,2-3,7-8,13-18,29H2,1H3
InChIKeyPKCSHUVUHYHARR-UHFFFAOYSA-N
MW493.06 g/mol
LogP4.00
Rot. Bonds6

About 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801679) has the molecular formula C27H33ClN6O and a molecular weight of 493.06 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
PubChem CID139801679
Molecular FormulaC27H33ClN6O
Molecular Weight493.06 g/mol
Exact Mass492.24
IUPAC Name4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCn1nc2c(c1N(CCN1CCN(c3cccc(Cl)c3)CC1)C(=O)c1ccc(N)cc1)CCCC2
InChIInChI=1S/C27H33ClN6O/c1-31-26(24-7-2-3-8-25(24)30-31)34(27(35)20-9-11-22(29)12-10-20)18-15-32-13-16-33(17-14-32)23-6-4-5-21(28)19-23/h4-6,9-12,19H,2-3,7-8,13-18,29H2,1H3
InChIKeyPKCSHUVUHYHARR-UHFFFAOYSA-N
XLogP4.00
TPSA70.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.06
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
4-chloro-N-(1-cyclohexyl-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 42601146
5H-Pyrazolo(3,4-c)isoquinolin-5-one, 3,4-dihydro-1,3-dimethyl-4-(2-(4-phenyl-1-piperazinyl)ethyl)-, hydrochloride
CID 3057684
N-[(6-{2-[(3-Chlorophenyl)carbamoyl]ethyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL)methyl]-3-fluorobenzamide
CID 16012340
N-(2-ethylphenyl)-4-[(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 16022732
N-(3-chloro-2-methylphenyl)-2-(1,3-dimethyl-6-oxo-4-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 16026566
N-(5-Chloro-2-methylphenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 16022728
N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3134052
US9763922, Example 19
CID 121373413
N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2883981
N-(4-acetylphenyl)-4-[(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 16022724

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The IUPAC name of 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801679) is 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is Cn1nc2c(c1N(CCN1CCN(c3cccc(Cl)c3)CC1)C(=O)c1ccc(N)cc1)CCCC2.
What is the InChIKey of 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The InChIKey is PKCSHUVUHYHARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O/c1-31-26(24-7-2-3-8-25(24)30-31)34(27(35)20-9-11-22(29)12-10-20)18-15-32-13-16-33(17-14-32)23-6-4-5-21(28)19-23/h4-6,9-12,19H,2-3,7-8,13-18,29H2,1H3.
What are the key properties of 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 493.06 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).