N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide

C27H24BrClN4O — CID 139656567

IUPACN-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
SMILESN#CCCCC1(c2ccccc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H24BrClN4O/c28-22-10-14-24(15-11-22)31-25(34)18-33-19-27(16-4-5-17-30,21-6-2-1-3-7-21)26(32-33)20-8-12-23(29)13-9-20/h1-3,6-15H,4-5,16,18-19H2,(H,31,34)
InChIKeyODEFBHDZMPATSI-UHFFFAOYSA-N
MW535.87 g/mol
LogP6.39
Rot. Bonds8

About N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide

N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide (PubChem CID 139656567) has the molecular formula C27H24BrClN4O and a molecular weight of 535.87 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
PubChem CID139656567
Molecular FormulaC27H24BrClN4O
Molecular Weight535.87 g/mol
Exact Mass534.08
IUPAC NameN-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
SMILESN#CCCCC1(c2ccccc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H24BrClN4O/c28-22-10-14-24(15-11-22)31-25(34)18-33-19-27(16-4-5-17-30,21-6-2-1-3-7-21)26(32-33)20-8-12-23(29)13-9-20/h1-3,6-15H,4-5,16,18-19H2,(H,31,34)
InChIKeyODEFBHDZMPATSI-UHFFFAOYSA-N
XLogP6.39
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.87
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide (CID 139656567) is N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide is N#CCCCC1(c2ccccc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
The InChIKey is ODEFBHDZMPATSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN4O/c28-22-10-14-24(15-11-22)31-25(34)18-33-19-27(16-4-5-17-30,21-6-2-1-3-7-21)26(32-33)20-8-12-23(29)13-9-20/h1-3,6-15H,4-5,16,18-19H2,(H,31,34).
What are the key properties of N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide?
N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide has a molecular weight of 535.87 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide is sourced from PubChem (CID 139656567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).