N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide

C22H27N5O2 — CID 46881869

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIInChI=1S/C22H27N5O2/c1-22(2,27-14-4-12-25-27)21(29)26-19-8-6-17(7-9-19)10-13-24-16-20(28)18-5-3-11-23-15-18/h3-9,11-12,14-15,20,24,28H,10,13,16H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyYNMAPZJEQOESIO-FQEVSTJZSA-N
MW393.49 g/mol
LogP2.52
Rot. Bonds9

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide (PubChem CID 46881869) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide
PubChem CID46881869
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIInChI=1S/C22H27N5O2/c1-22(2,27-14-4-12-25-27)21(29)26-19-8-6-17(7-9-19)10-13-24-16-20(28)18-5-3-11-23-15-18/h3-9,11-12,14-15,20,24,28H,10,13,16H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyYNMAPZJEQOESIO-FQEVSTJZSA-N
XLogP2.52
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide (CID 46881869) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide is CC(C)(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide?
The InChIKey is YNMAPZJEQOESIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-22(2,27-14-4-12-25-27)21(29)26-19-8-6-17(7-9-19)10-13-24-16-20(28)18-5-3-11-23-15-18/h3-9,11-12,14-15,20,24,28H,10,13,16H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide has a molecular weight of 393.49 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-methyl-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 46881869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).