N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide

C22H25Cl2N5O2 — CID 123145441

IUPACN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide
SMILESCc1[nH]nc(CN(C)C(=O)c2ccc(CCNCC(O)c3ccc(Cl)nc3)cc2)c1Cl
InChIInChI=1S/C22H25Cl2N5O2/c1-14-21(24)18(28-27-14)13-29(2)22(31)16-5-3-15(4-6-16)9-10-25-12-19(30)17-7-8-20(23)26-11-17/h3-8,11,19,25,30H,9-10,12-13H2,1-2H3,(H,27,28)
InChIKeyPSTQCBHUUGYQQH-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.56
Rot. Bonds9

About N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide

N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide (PubChem CID 123145441) has the molecular formula C22H25Cl2N5O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide
PubChem CID123145441
Molecular FormulaC22H25Cl2N5O2
Molecular Weight462.38 g/mol
Exact Mass461.14
IUPAC NameN-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide
SMILESCc1[nH]nc(CN(C)C(=O)c2ccc(CCNCC(O)c3ccc(Cl)nc3)cc2)c1Cl
InChIInChI=1S/C22H25Cl2N5O2/c1-14-21(24)18(28-27-14)13-29(2)22(31)16-5-3-15(4-6-16)9-10-25-12-19(30)17-7-8-20(23)26-11-17/h3-8,11,19,25,30H,9-10,12-13H2,1-2H3,(H,27,28)
InChIKeyPSTQCBHUUGYQQH-UHFFFAOYSA-N
XLogP3.56
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
CID 139419356
1-(6-chloro-3-pyridinyl)-2-[2-(4-methylphenyl)ethylamino]ethanol;ethane
CID 144822008
4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123180607
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-[(5-methyl-3-pyridinyl)methyl]benzamide
CID 144821842
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
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
4-[2-[[2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123270984
(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol
CID 87976518
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-[[1-(6-chloro-3-pyridinyl)-1-hydroxybutan-2-yl]amino]ethyl]-N-(2-methoxypropyl)-N-methylbenzamide
CID 123775700
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 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) is N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide is Cc1[nH]nc(CN(C)C(=O)c2ccc(CCNCC(O)c3ccc(Cl)nc3)cc2)c1Cl.
What is the InChIKey of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is PSTQCBHUUGYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2/c1-14-21(24)18(28-27-14)13-29(2)22(31)16-5-3-15(4-6-16)9-10-25-12-19(30)17-7-8-20(23)26-11-17/h3-8,11,19,25,30H,9-10,12-13H2,1-2H3,(H,27,28).
What are the key properties of N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide?
N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 462.38 g/mol, XLogP of 3.56, 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-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 123145441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).