1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea

C25H26N6O2S — CID 151154305

IUPAC1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(-n2nc(C3(C)COC3)cc2NC(=O)Nc2ncc(CCc3ccncc3)s2)cc1
InChIInChI=1S/C25H26N6O2S/c1-17-3-6-19(7-4-17)31-22(13-21(30-31)25(2)15-33-16-25)28-23(32)29-24-27-14-20(34-24)8-5-18-9-11-26-12-10-18/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H2,27,28,29,32)
InChIKeyMYWYPZCFEZIIDN-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.75
Rot. Bonds7

About 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea

1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea (PubChem CID 151154305) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea
PubChem CID151154305
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(-n2nc(C3(C)COC3)cc2NC(=O)Nc2ncc(CCc3ccncc3)s2)cc1
InChIInChI=1S/C25H26N6O2S/c1-17-3-6-19(7-4-17)31-22(13-21(30-31)25(2)15-33-16-25)28-23(32)29-24-27-14-20(34-24)8-5-18-9-11-26-12-10-18/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H2,27,28,29,32)
InChIKeyMYWYPZCFEZIIDN-UHFFFAOYSA-N
XLogP4.75
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea (CID 151154305) is 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea is Cc1ccc(-n2nc(C3(C)COC3)cc2NC(=O)Nc2ncc(CCc3ccncc3)s2)cc1.
What is the InChIKey of 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is MYWYPZCFEZIIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-17-3-6-19(7-4-17)31-22(13-21(30-31)25(2)15-33-16-25)28-23(32)29-24-27-14-20(34-24)8-5-18-9-11-26-12-10-18/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea?
1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 474.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-pyridin-4-ylethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 151154305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).