2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine

C24H32N4S — CID 163666372

IUPAC2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine
SMILESc1cnc(-n2cc(C3CCCCCCCCCCC3)c(Cc3cccs3)n2)nc1
InChIInChI=1S/C24H32N4S/c1-2-4-6-8-12-20(13-9-7-5-3-1)22-19-28(24-25-15-11-16-26-24)27-23(22)18-21-14-10-17-29-21/h10-11,14-17,19-20H,1-9,12-13,18H2
InChIKeyIYVGHVZJMOTXKT-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.70
Rot. Bonds4

About 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine

2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine (PubChem CID 163666372) has the molecular formula C24H32N4S and a molecular weight of 408.62 g/mol. Its IUPAC name is 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine
PubChem CID163666372
Molecular FormulaC24H32N4S
Molecular Weight408.62 g/mol
Exact Mass408.23
IUPAC Name2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine
SMILESc1cnc(-n2cc(C3CCCCCCCCCCC3)c(Cc3cccs3)n2)nc1
InChIInChI=1S/C24H32N4S/c1-2-4-6-8-12-20(13-9-7-5-3-1)22-19-28(24-25-15-11-16-26-24)27-23(22)18-21-14-10-17-29-21/h10-11,14-17,19-20H,1-9,12-13,18H2
InChIKeyIYVGHVZJMOTXKT-UHFFFAOYSA-N
XLogP6.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine (CID 163666372) is 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine is c1cnc(-n2cc(C3CCCCCCCCCCC3)c(Cc3cccs3)n2)nc1.
What is the InChIKey of 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine?
The InChIKey is IYVGHVZJMOTXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4S/c1-2-4-6-8-12-20(13-9-7-5-3-1)22-19-28(24-25-15-11-16-26-24)27-23(22)18-21-14-10-17-29-21/h10-11,14-17,19-20H,1-9,12-13,18H2.
What are the key properties of 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine?
2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine has a molecular weight of 408.62 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 163666372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).