N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide

C23H29ClN4O2 — CID 139419289

IUPACN-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide
SMILESCC1NN=C(CN(C)C(=O)c2ccc(CCNC[C@H](O)c3ccccc3)cc2)C1Cl
InChIInChI=1S/C23H29ClN4O2/c1-16-22(24)20(27-26-16)15-28(2)23(30)19-10-8-17(9-11-19)12-13-25-14-21(29)18-6-4-3-5-7-18/h3-11,16,21-22,25-26,29H,12-15H2,1-2H3/t16?,21-,22?/m0/s1
InChIKeyKFSOQXIZOIFCSC-QJVIICBYSA-N
MW428.96 g/mol
LogP2.58
Rot. Bonds9

About N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide

N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide (PubChem CID 139419289) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide
PubChem CID139419289
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC NameN-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide
SMILESCC1NN=C(CN(C)C(=O)c2ccc(CCNC[C@H](O)c3ccccc3)cc2)C1Cl
InChIInChI=1S/C23H29ClN4O2/c1-16-22(24)20(27-26-16)15-28(2)23(30)19-10-8-17(9-11-19)12-13-25-14-21(29)18-6-4-3-5-7-18/h3-11,16,21-22,25-26,29H,12-15H2,1-2H3/t16?,21-,22?/m0/s1
InChIKeyKFSOQXIZOIFCSC-QJVIICBYSA-N
XLogP2.58
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-[(5-methyl-3-pyridinyl)methyl]benzamide
CID 144821842
N-[(4-hydroxy-5-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide
CID 144821966
N-[(5-ethyl-4-methyl-2,3-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide
CID 139419244
4-[2-[[2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123270984
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide
CID 123145441
(2R)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]propanoic acid
CID 67001965
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
CID 139419356
4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane
CID 144821859
ethane;2-[2-(4-ethenylphenyl)ethylamino]-1-phenylethanol
CID 144821977

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide (CID 139419289) is N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide is CC1NN=C(CN(C)C(=O)c2ccc(CCNC[C@H](O)c3ccccc3)cc2)C1Cl.
What is the InChIKey of N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is KFSOQXIZOIFCSC-QJVIICBYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-16-22(24)20(27-26-16)15-28(2)23(30)19-10-8-17(9-11-19)12-13-25-14-21(29)18-6-4-3-5-7-18/h3-11,16,21-22,25-26,29H,12-15H2,1-2H3/t16?,21-,22?/m0/s1.
What are the key properties of N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 428.96 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-5-methyl-4,5-dihydro-1H-pyrazol-3-yl)methyl]-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 139419289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).