2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide

C23H29N5O2 — CID 46881870

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide
SMILESCc1cc(C)n(C(C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIInChI=1S/C23H29N5O2/c1-16-13-17(2)28(27-16)18(3)23(30)26-21-8-6-19(7-9-21)10-12-25-15-22(29)20-5-4-11-24-14-20/h4-9,11,13-14,18,22,25,29H,10,12,15H2,1-3H3,(H,26,30)/t18?,22-/m0/s1
InChIKeyYPOOSHWMFUBQBB-YSYXNDDBSA-N
MW407.52 g/mol
LogP2.96
Rot. Bonds9

About 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide

2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide (PubChem CID 46881870) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide
PubChem CID46881870
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide
SMILESCc1cc(C)n(C(C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIInChI=1S/C23H29N5O2/c1-16-13-17(2)28(27-16)18(3)23(30)26-21-8-6-19(7-9-21)10-12-25-15-22(29)20-5-4-11-24-14-20/h4-9,11,13-14,18,22,25,29H,10,12,15H2,1-3H3,(H,26,30)/t18?,22-/m0/s1
InChIKeyYPOOSHWMFUBQBB-YSYXNDDBSA-N
XLogP2.96
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.96
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 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide (CID 46881870) is 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide is Cc1cc(C)n(C(C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
The InChIKey is YPOOSHWMFUBQBB-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16-13-17(2)28(27-16)18(3)23(30)26-21-8-6-19(7-9-21)10-12-25-15-22(29)20-5-4-11-24-14-20/h4-9,11,13-14,18,22,25,29H,10,12,15H2,1-3H3,(H,26,30)/t18?,22-/m0/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide?
2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide has a molecular weight of 407.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]propanamide is sourced from PubChem (CID 46881870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).