N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide

C53H42N10O2 — CID 123427382

IUPACN-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
SMILESCc1nccn1CCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3cc(C(=O)Nc4ccc(Cn5ccnc5)cc4)cc(C#Cc4ccccc4)c3-n3cccn3)c2)c1
InChIInChI=1S/C53H42N10O2/c1-39-55-27-32-61(39)28-6-23-56-52(64)46-19-22-50(62-29-7-24-57-62)44(34-46)17-14-41-11-5-12-43(33-41)49-36-47(53(65)59-48-20-15-42(16-21-48)37-60-31-26-54-38-60)35-45(51(49)63-30-8-25-58-63)18-13-40-9-3-2-4-10-40/h2-5,7-12,15-16,19-22,24-27,29-36,38H,6,23,28,37H2,1H3,(H,56,64)(H,59,65)
InChIKeyAVCJMEWBRQLKOW-UHFFFAOYSA-N
MW850.99 g/mol
LogP8.35
Rot. Bonds12

About N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide

N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide (PubChem CID 123427382) has the molecular formula C53H42N10O2 and a molecular weight of 850.99 g/mol. Its IUPAC name is N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
PubChem CID123427382
Molecular FormulaC53H42N10O2
Molecular Weight850.99 g/mol
Exact Mass850.35
IUPAC NameN-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
SMILESCc1nccn1CCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3cc(C(=O)Nc4ccc(Cn5ccnc5)cc4)cc(C#Cc4ccccc4)c3-n3cccn3)c2)c1
InChIInChI=1S/C53H42N10O2/c1-39-55-27-32-61(39)28-6-23-56-52(64)46-19-22-50(62-29-7-24-57-62)44(34-46)17-14-41-11-5-12-43(33-41)49-36-47(53(65)59-48-20-15-42(16-21-48)37-60-31-26-54-38-60)35-45(51(49)63-30-8-25-58-63)18-13-40-9-3-2-4-10-40/h2-5,7-12,15-16,19-22,24-27,29-36,38H,6,23,28,37H2,1H3,(H,56,64)(H,59,65)
InChIKeyAVCJMEWBRQLKOW-UHFFFAOYSA-N
XLogP8.35
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.99
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide (CID 123427382) is N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide is Cc1nccn1CCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3cc(C(=O)Nc4ccc(Cn5ccnc5)cc4)cc(C#Cc4ccccc4)c3-n3cccn3)c2)c1.
What is the InChIKey of N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
The InChIKey is AVCJMEWBRQLKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N10O2/c1-39-55-27-32-61(39)28-6-23-56-52(64)46-19-22-50(62-29-7-24-57-62)44(34-46)17-14-41-11-5-12-43(33-41)49-36-47(53(65)59-48-20-15-42(16-21-48)37-60-31-26-54-38-60)35-45(51(49)63-30-8-25-58-63)18-13-40-9-3-2-4-10-40/h2-5,7-12,15-16,19-22,24-27,29-36,38H,6,23,28,37H2,1H3,(H,56,64)(H,59,65).
What are the key properties of N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide?
N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide has a molecular weight of 850.99 g/mol, XLogP of 8.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(imidazol-1-ylmethyl)phenyl]-3-[3-[2-[5-[3-(2-methylimidazol-1-yl)propylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-5-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 123427382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).