N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide

C29H29N3O2 — CID 154986556

IUPACN-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3(C)C=CC(C)=C3)ccc2-n2cccn2)c1
InChIInChI=1S/C29H29N3O2/c1-22-13-15-29(2,21-22)14-5-16-30-28(33)25-11-12-27(32-18-6-17-31-32)24(20-25)10-9-23-7-4-8-26(19-23)34-3/h4,6-8,11-13,15,17-21H,5,14,16H2,1-3H3,(H,30,33)
InChIKeyMKRQZZLTVMOPGU-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.31
Rot. Bonds7

About N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide

N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide (PubChem CID 154986556) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide
PubChem CID154986556
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC NameN-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1cccc(C#Cc2cc(C(=O)NCCCC3(C)C=CC(C)=C3)ccc2-n2cccn2)c1
InChIInChI=1S/C29H29N3O2/c1-22-13-15-29(2,21-22)14-5-16-30-28(33)25-11-12-27(32-18-6-17-31-32)24(20-25)10-9-23-7-4-8-26(19-23)34-3/h4,6-8,11-13,15,17-21H,5,14,16H2,1-3H3,(H,30,33)
InChIKeyMKRQZZLTVMOPGU-UHFFFAOYSA-N
XLogP5.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide (CID 154986556) is N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide is COc1cccc(C#Cc2cc(C(=O)NCCCC3(C)C=CC(C)=C3)ccc2-n2cccn2)c1.
What is the InChIKey of N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is MKRQZZLTVMOPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-22-13-15-29(2,21-22)14-5-16-30-28(33)25-11-12-27(32-18-6-17-31-32)24(20-25)10-9-23-7-4-8-26(19-23)34-3/h4,6-8,11-13,15,17-21H,5,14,16H2,1-3H3,(H,30,33).
What are the key properties of N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide?
N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 451.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethylcyclopenta-2,4-dien-1-yl)propyl]-3-[2-(3-methoxyphenyl)ethynyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 154986556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).