3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C31H30FN5O — CID 154986440

IUPAC3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESC=C(C)C(F)(C(=C)C)c1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C31H30FN5O/c1-22(2)31(32,23(3)4)28-13-9-24(10-14-28)8-11-26-19-27(12-15-29(26)37-18-6-17-36-37)30(38)33-16-5-7-25-20-34-35-21-25/h6,9-10,12-15,17-21H,1,3,5,7,16H2,2,4H3,(H,33,38)(H,34,35)
InChIKeyYLEWXFJUKJWABJ-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.67
Rot. Bonds9

About 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 154986440) has the molecular formula C31H30FN5O and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID154986440
Molecular FormulaC31H30FN5O
Molecular Weight507.61 g/mol
Exact Mass507.24
IUPAC Name3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESC=C(C)C(F)(C(=C)C)c1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1
InChIInChI=1S/C31H30FN5O/c1-22(2)31(32,23(3)4)28-13-9-24(10-14-28)8-11-26-19-27(12-15-29(26)37-18-6-17-36-37)30(38)33-16-5-7-25-20-34-35-21-25/h6,9-10,12-15,17-21H,1,3,5,7,16H2,2,4H3,(H,33,38)(H,34,35)
InChIKeyYLEWXFJUKJWABJ-UHFFFAOYSA-N
XLogP5.67
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 154986440) is 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is C=C(C)C(F)(C(=C)C)c1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.
What is the InChIKey of 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is YLEWXFJUKJWABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O/c1-22(2)31(32,23(3)4)28-13-9-24(10-14-28)8-11-26-19-27(12-15-29(26)37-18-6-17-36-37)30(38)33-16-5-7-25-20-34-35-21-25/h6,9-10,12-15,17-21H,1,3,5,7,16H2,2,4H3,(H,33,38)(H,34,35).
What are the key properties of 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 507.61 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-fluoro-2,4-dimethylpenta-1,4-dien-3-yl)phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 154986440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).