4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline

C21H23N3O3 — CID 11257068

IUPAC4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline
SMILESCOc1ccc(-c2ccn(Cc3ccc(N)cc3)n2)cc1O[C@H]1CCCO1
InChIInChI=1S/C21H23N3O3/c1-25-19-9-6-16(13-20(19)27-21-3-2-12-26-21)18-10-11-24(23-18)14-15-4-7-17(22)8-5-15/h4-11,13,21H,2-3,12,14,22H2,1H3/t21-/m0/s1
InChIKeyNOUODAXIOJDTSU-NRFANRHFSA-N
MW365.43 g/mol
LogP3.70
Rot. Bonds6

About 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline

4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline (PubChem CID 11257068) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline
PubChem CID11257068
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline
SMILESCOc1ccc(-c2ccn(Cc3ccc(N)cc3)n2)cc1O[C@H]1CCCO1
InChIInChI=1S/C21H23N3O3/c1-25-19-9-6-16(13-20(19)27-21-3-2-12-26-21)18-10-11-24(23-18)14-15-4-7-17(22)8-5-15/h4-11,13,21H,2-3,12,14,22H2,1H3/t21-/m0/s1
InChIKeyNOUODAXIOJDTSU-NRFANRHFSA-N
XLogP3.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]pyridine
CID 11175564
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone
CID 11362524
1-benzyl-5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-methylpyrazole
CID 11314519
2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid
CID 11279659
ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate
CID 21106863
2-chloro-6-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-methylpyrazol-1-yl]pyridine
CID 11773572
N,N-diethyl-2-[3-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1H-pyrazol-5-yl]acetamide
CID 91546462
ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 11395869
4-[[3-(4-chlorophenyl)pyrazol-1-yl]methyl]aniline
CID 142784777
1-(2,3-dimethylphenyl)-3-ethyl-5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazole
CID 11269373
2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid
CID 21106837
1-[(2,3-difluorophenyl)methyl]-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole
CID 21106724

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline (CID 11257068) is 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline is COc1ccc(-c2ccn(Cc3ccc(N)cc3)n2)cc1O[C@H]1CCCO1.
What is the InChIKey of 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline?
The InChIKey is NOUODAXIOJDTSU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-25-19-9-6-16(13-20(19)27-21-3-2-12-26-21)18-10-11-24(23-18)14-15-4-7-17(22)8-5-15/h4-11,13,21H,2-3,12,14,22H2,1H3/t21-/m0/s1.
What are the key properties of 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline?
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline has a molecular weight of 365.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 11257068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).