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

C27H31ClFN5O — CID 139801524

IUPAC4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCn1nc2c(c1N(CCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C27H31ClFN5O/c1-31-26(24-4-2-3-5-25(24)30-31)34(27(35)20-6-8-21(28)9-7-20)19-16-32-14-17-33(18-15-32)23-12-10-22(29)11-13-23/h6-13H,2-5,14-19H2,1H3
InChIKeyNKRNQLGKZUDTOZ-UHFFFAOYSA-N
MW496.03 g/mol
LogP4.56
Rot. Bonds6

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

4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801524) has the molecular formula C27H31ClFN5O and a molecular weight of 496.03 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
PubChem CID139801524
Molecular FormulaC27H31ClFN5O
Molecular Weight496.03 g/mol
Exact Mass495.22
IUPAC Name4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
SMILESCn1nc2c(c1N(CCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C27H31ClFN5O/c1-31-26(24-4-2-3-5-25(24)30-31)34(27(35)20-6-8-21(28)9-7-20)19-16-32-14-17-33(18-15-32)23-12-10-22(29)11-13-23/h6-13H,2-5,14-19H2,1H3
InChIKeyNKRNQLGKZUDTOZ-UHFFFAOYSA-N
XLogP4.56
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983718
4-chloro-N-[4-(dimethylamino)-1-methyl-1H-indazol-3-yl]benzamide
CID 2813216
[7-(3,4-Dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474
[7-(3,4-Dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 135532890
[7-(3,4-Dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135547981
[7-(4-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843975
US12409171, Name RG-0013047
CID 155424514
US9447106, 134a (peak 1)
CID 137228124
[5-(4-Chloro-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimid
CID 3134058
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
[2-Chloro-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 136069473

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801524) is 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is Cn1nc2c(c1N(CCN1CCN(c3ccc(F)cc3)CC1)C(=O)c1ccc(Cl)cc1)CCCC2.
What is the InChIKey of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
The InChIKey is NKRNQLGKZUDTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O/c1-31-26(24-4-2-3-5-25(24)30-31)34(27(35)20-6-8-21(28)9-7-20)19-16-32-14-17-33(18-15-32)23-12-10-22(29)11-13-23/h6-13H,2-5,14-19H2,1H3.
What are the key properties of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?
4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 496.03 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).