4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline

C17H15N3 — CID 143204611

IUPAC4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline
SMILESNc1ccc(-c2cc(/C=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C17H15N3/c18-15-9-7-14(8-10-15)17-12-16(19-20-17)11-6-13-4-2-1-3-5-13/h1-12H,18H2,(H,19,20)/b11-6+
InChIKeyRPAHKDPVYGYQFO-IZZDOVSWSA-N
MW261.33 g/mol
LogP3.83
Rot. Bonds3

About 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline

4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline (PubChem CID 143204611) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline
PubChem CID143204611
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline
SMILESNc1ccc(-c2cc(/C=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C17H15N3/c18-15-9-7-14(8-10-15)17-12-16(19-20-17)11-6-13-4-2-1-3-5-13/h1-12H,18H2,(H,19,20)/b11-6+
InChIKeyRPAHKDPVYGYQFO-IZZDOVSWSA-N
XLogP3.83
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline?
The IUPAC name of 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline (CID 143204611) is 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline?
The canonical SMILES for 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline is Nc1ccc(-c2cc(/C=C/c3ccccc3)[nH]n2)cc1.
What is the InChIKey of 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline?
The InChIKey is RPAHKDPVYGYQFO-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H15N3/c18-15-9-7-14(8-10-15)17-12-16(19-20-17)11-6-13-4-2-1-3-5-13/h1-12H,18H2,(H,19,20)/b11-6+.
What are the key properties of 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline?
4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline has a molecular weight of 261.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 143204611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).