1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea

C18H21N5OS — CID 51035417

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H21N5OS/c1-12-5-7-13(8-6-12)23-15(11-14(22-23)18(2,3)4)20-16(24)21-17-19-9-10-25-17/h5-11H,1-4H3,(H2,19,20,21,24)
InChIKeyYHFISDMDEBLKPE-UHFFFAOYSA-N
MW355.47 g/mol
LogP4.58
Rot. Bonds3

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 51035417) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea
PubChem CID51035417
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H21N5OS/c1-12-5-7-13(8-6-12)23-15(11-14(22-23)18(2,3)4)20-16(24)21-17-19-9-10-25-17/h5-11H,1-4H3,(H2,19,20,21,24)
InChIKeyYHFISDMDEBLKPE-UHFFFAOYSA-N
XLogP4.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea (CID 51035417) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is YHFISDMDEBLKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-5-7-13(8-6-12)23-15(11-14(22-23)18(2,3)4)20-16(24)21-17-19-9-10-25-17/h5-11H,1-4H3,(H2,19,20,21,24).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 355.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 51035417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).