4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide

C27H24N4O2 — CID 161345132

IUPAC4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide
SMILESNC(=O)c1ccc(C#Cc2cc(C(=O)CCCCC3=CCN=C3)ccc2-n2cccn2)cc1
InChIInChI=1S/C27H24N4O2/c28-27(33)22-9-6-20(7-10-22)8-11-23-18-24(12-13-25(23)31-17-3-15-30-31)26(32)5-2-1-4-21-14-16-29-19-21/h3,6-7,9-10,12-15,17-19H,1-2,4-5,16H2,(H2,28,33)
InChIKeyYGVVFWQLGAGGJY-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.12
Rot. Bonds8

About 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide

4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide (PubChem CID 161345132) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide
PubChem CID161345132
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide
SMILESNC(=O)c1ccc(C#Cc2cc(C(=O)CCCCC3=CCN=C3)ccc2-n2cccn2)cc1
InChIInChI=1S/C27H24N4O2/c28-27(33)22-9-6-20(7-10-22)8-11-23-18-24(12-13-25(23)31-17-3-15-30-31)26(32)5-2-1-4-21-14-16-29-19-21/h3,6-7,9-10,12-15,17-19H,1-2,4-5,16H2,(H2,28,33)
InChIKeyYGVVFWQLGAGGJY-UHFFFAOYSA-N
XLogP4.12
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986654
3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986491
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
CID 154986455
3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 118203132
(4-ethylpiperazin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46961673
4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 46953813
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072
4-(2-phenylethynyl)benzamide
CID 23130608
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide
CID 154986653
methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
CID 144877699
(3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46961676

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide?
The IUPAC name of 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide (CID 161345132) is 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide?
The canonical SMILES for 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide is NC(=O)c1ccc(C#Cc2cc(C(=O)CCCCC3=CCN=C3)ccc2-n2cccn2)cc1.
What is the InChIKey of 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide?
The InChIKey is YGVVFWQLGAGGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c28-27(33)22-9-6-20(7-10-22)8-11-23-18-24(12-13-25(23)31-17-3-15-30-31)26(32)5-2-1-4-21-14-16-29-19-21/h3,6-7,9-10,12-15,17-19H,1-2,4-5,16H2,(H2,28,33).
What are the key properties of 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide?
4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide has a molecular weight of 436.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 161345132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).