3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide

C21H29N3O2 — CID 100906854

IUPAC3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
SMILESC=C(C)Cn1nc(C)c(CCC(=O)N[C@@H](CO)Cc2ccccc2)c1C
InChIInChI=1S/C21H29N3O2/c1-15(2)13-24-17(4)20(16(3)23-24)10-11-21(26)22-19(14-25)12-18-8-6-5-7-9-18/h5-9,19,25H,1,10-14H2,2-4H3,(H,22,26)/t19-/m1/s1
InChIKeyPBRMTBUIZXRAHK-LJQANCHMSA-N
MW355.48 g/mol
LogP2.73
Rot. Bonds9

About 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide

3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide (PubChem CID 100906854) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
PubChem CID100906854
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
SMILESC=C(C)Cn1nc(C)c(CCC(=O)N[C@@H](CO)Cc2ccccc2)c1C
InChIInChI=1S/C21H29N3O2/c1-15(2)13-24-17(4)20(16(3)23-24)10-11-21(26)22-19(14-25)12-18-8-6-5-7-9-18/h5-9,19,25H,1,10-14H2,2-4H3,(H,22,26)/t19-/m1/s1
InChIKeyPBRMTBUIZXRAHK-LJQANCHMSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-acetamido-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
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N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
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3-(dimethylamino)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
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N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-propan-2-ylsulfanylacetamide
CID 102673901
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-methylprop-2-enyl)urea
CID 91650522
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-imidazol-1-ylpropanamide
CID 102673648
3-ethoxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 107861315
2-methoxyethyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-oxobutanoate
CID 156622371

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide (CID 100906854) is 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide is C=C(C)Cn1nc(C)c(CCC(=O)N[C@@H](CO)Cc2ccccc2)c1C.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?
The InChIKey is PBRMTBUIZXRAHK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(2)13-24-17(4)20(16(3)23-24)10-11-21(26)22-19(14-25)12-18-8-6-5-7-9-18/h5-9,19,25H,1,10-14H2,2-4H3,(H,22,26)/t19-/m1/s1.
What are the key properties of 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide?
3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide has a molecular weight of 355.48 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 100906854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).