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

C21H26ClN5O2 — CID 52949064

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-16(26-13-3-11-24-26)21(28)25-19-7-5-17(6-8-19)9-12-23-15-20(27)18-4-2-10-22-14-18;/h2-8,10-11,13-14,16,20,23,27H,9,12,15H2,1H3,(H,25,28);1H/t16?,20-;/m0./s1
InChIKeySOBIIGHXYLDLFG-NEXUVNJBSA-N
MW415.93 g/mol
LogP2.77
Rot. Bonds9

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride (PubChem CID 52949064) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride
PubChem CID52949064
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-16(26-13-3-11-24-26)21(28)25-19-7-5-17(6-8-19)9-12-23-15-20(27)18-4-2-10-22-14-18;/h2-8,10-11,13-14,16,20,23,27H,9,12,15H2,1H3,(H,25,28);1H/t16?,20-;/m0./s1
InChIKeySOBIIGHXYLDLFG-NEXUVNJBSA-N
XLogP2.77
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.77
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-pyrazol-1-ylpropanamide;hydrochloride?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride (CID 52949064) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride is CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1.Cl.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride?
The InChIKey is SOBIIGHXYLDLFG-NEXUVNJBSA-N. The full InChI is InChI=1S/C21H25N5O2.ClH/c1-16(26-13-3-11-24-26)21(28)25-19-7-5-17(6-8-19)9-12-23-15-20(27)18-4-2-10-22-14-18;/h2-8,10-11,13-14,16,20,23,27H,9,12,15H2,1H3,(H,25,28);1H/t16?,20-;/m0./s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide;hydrochloride has a molecular weight of 415.93 g/mol, XLogP of 2.77, 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-pyrazol-1-ylpropanamide;hydrochloride is sourced from PubChem (CID 52949064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).