(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol

C17H25N3O2 — CID 95579607

IUPAC(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
SMILESCOc1ccccc1[C@H](O)CNCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-17(2,3)16-12(10-19-20-16)9-18-11-14(21)13-7-5-6-8-15(13)22-4/h5-8,10,14,18,21H,9,11H2,1-4H3,(H,19,20)/t14-/m1/s1
InChIKeyJXJDWNNBAGCLAL-CQSZACIVSA-N
MW303.41 g/mol
LogP2.54
Rot. Bonds6

About (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol

(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol (PubChem CID 95579607) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
PubChem CID95579607
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
SMILESCOc1ccccc1[C@H](O)CNCc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-17(2,3)16-12(10-19-20-16)9-18-11-14(21)13-7-5-6-8-15(13)22-4/h5-8,10,14,18,21H,9,11H2,1-4H3,(H,19,20)/t14-/m1/s1
InChIKeyJXJDWNNBAGCLAL-CQSZACIVSA-N
XLogP2.54
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
CID 95579606
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-chlorophenyl)ethanol
CID 111448944
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(4-methoxyphenyl)ethanol
CID 86808519
(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine
CID 95580794
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(3-propan-2-yloxyphenyl)ethanol
CID 111423546
2-[(2-methoxyphenyl)methylamino]-1-(2-methylphenyl)ethanol
CID 111118595
1-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-3-(1-phenylethoxy)propan-2-ol
CID 47625050
2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol
CID 111457794
[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenyl]methanol
CID 47626527
1-(2-methoxyphenyl)-2-(methylamino)ethanol
CID 14888491
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]-1-(2-methylphenyl)ethanol
CID 111916640
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2,5-dimethoxyaniline
CID 68722559

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol?
The IUPAC name of (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol (CID 95579607) is (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol is COc1ccccc1[C@H](O)CNCc1cn[nH]c1C(C)(C)C.
What is the InChIKey of (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol?
The InChIKey is JXJDWNNBAGCLAL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)16-12(10-19-20-16)9-18-11-14(21)13-7-5-6-8-15(13)22-4/h5-8,10,14,18,21H,9,11H2,1-4H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol?
(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol has a molecular weight of 303.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol is sourced from PubChem (CID 95579607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).