4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline

C23H29N3O2 — CID 54852118

IUPAC4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESCCCCCCCOc1ccccc1-c1cc(COc2ccc(N)cc2)[nH]n1
InChIInChI=1S/C23H29N3O2/c1-2-3-4-5-8-15-27-23-10-7-6-9-21(23)22-16-19(25-26-22)17-28-20-13-11-18(24)12-14-20/h6-7,9-14,16H,2-5,8,15,17,24H2,1H3,(H,25,26)
InChIKeyHJNQROACNITDQE-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.59
Rot. Bonds11

About 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline

4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline (PubChem CID 54852118) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
PubChem CID54852118
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESCCCCCCCOc1ccccc1-c1cc(COc2ccc(N)cc2)[nH]n1
InChIInChI=1S/C23H29N3O2/c1-2-3-4-5-8-15-27-23-10-7-6-9-21(23)22-16-19(25-26-22)17-28-20-13-11-18(24)12-14-20/h6-7,9-14,16H,2-5,8,15,17,24H2,1H3,(H,25,26)
InChIKeyHJNQROACNITDQE-UHFFFAOYSA-N
XLogP5.59
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852341
[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 54847198
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847214
N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847408
4-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852116
2-[[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852240
2-[3-(2-propoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 54852189
3-(2-butoxyphenyl)-N-hydroxy-1H-pyrazole-5-carboxamide
CID 71601259
4-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline
CID 54852075
2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852939
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline (CID 54852118) is 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline is CCCCCCCOc1ccccc1-c1cc(COc2ccc(N)cc2)[nH]n1.
What is the InChIKey of 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The InChIKey is HJNQROACNITDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-3-4-5-8-15-27-23-10-7-6-9-21(23)22-16-19(25-26-22)17-28-20-13-11-18(24)12-14-20/h6-7,9-14,16H,2-5,8,15,17,24H2,1H3,(H,25,26).
What are the key properties of 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline has a molecular weight of 379.50 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 54852118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).