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

C21H25N3O2 — CID 54852303

IUPAC4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESCCCCCOc1cccc(-c2cc(COc3ccc(N)cc3)[nH]n2)c1
InChIInChI=1S/C21H25N3O2/c1-2-3-4-12-25-20-7-5-6-16(13-20)21-14-18(23-24-21)15-26-19-10-8-17(22)9-11-19/h5-11,13-14H,2-4,12,15,22H2,1H3,(H,23,24)
InChIKeyNBWFTOTWQTUCNN-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.81
Rot. Bonds9

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

4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline (PubChem CID 54852303) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
PubChem CID54852303
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESCCCCCOc1cccc(-c2cc(COc3ccc(N)cc3)[nH]n2)c1
InChIInChI=1S/C21H25N3O2/c1-2-3-4-12-25-20-7-5-6-16(13-20)21-14-18(23-24-21)15-26-19-10-8-17(22)9-11-19/h5-11,13-14H,2-4,12,15,22H2,1H3,(H,23,24)
InChIKeyNBWFTOTWQTUCNN-UHFFFAOYSA-N
XLogP4.81
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.81
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-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852118
3-[5-[(4-tert-butylphenoxy)methyl]-1H-pyrazol-3-yl]aniline
CID 54853371
3-[[3-[3-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852082
3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54851930
2-[[3-[3-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853248
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853020
N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847474
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-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54853486
4-[[3-[2-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852341

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline (CID 54852303) is 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline is CCCCCOc1cccc(-c2cc(COc3ccc(N)cc3)[nH]n2)c1.
What is the InChIKey of 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The InChIKey is NBWFTOTWQTUCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-3-4-12-25-20-7-5-6-16(13-20)21-14-18(23-24-21)15-26-19-10-8-17(22)9-11-19/h5-11,13-14H,2-4,12,15,22H2,1H3,(H,23,24).
What are the key properties of 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline has a molecular weight of 351.45 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 54852303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).