1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea

C18H21N5OS — CID 68719601

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea
SMILESCn1nc(C(C)(C)C)cc1N(C(N)=O)c1sccc1-c1ccncc1
InChIInChI=1S/C18H21N5OS/c1-18(2,3)14-11-15(22(4)21-14)23(17(19)24)16-13(7-10-25-16)12-5-8-20-9-6-12/h5-11H,1-4H3,(H2,19,24)
InChIKeyXMRHXQBDWWRUON-UHFFFAOYSA-N
MW355.47 g/mol
LogP4.06
Rot. Bonds3

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea (PubChem CID 68719601) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea
PubChem CID68719601
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea
SMILESCn1nc(C(C)(C)C)cc1N(C(N)=O)c1sccc1-c1ccncc1
InChIInChI=1S/C18H21N5OS/c1-18(2,3)14-11-15(22(4)21-14)23(17(19)24)16-13(7-10-25-16)12-5-8-20-9-6-12/h5-11H,1-4H3,(H2,19,24)
InChIKeyXMRHXQBDWWRUON-UHFFFAOYSA-N
XLogP4.06
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea (CID 68719601) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea is Cn1nc(C(C)(C)C)cc1N(C(N)=O)c1sccc1-c1ccncc1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea?
The InChIKey is XMRHXQBDWWRUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-18(2,3)14-11-15(22(4)21-14)23(17(19)24)16-13(7-10-25-16)12-5-8-20-9-6-12/h5-11H,1-4H3,(H2,19,24).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea has a molecular weight of 355.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-(3-pyridin-4-ylthiophen-2-yl)urea is sourced from PubChem (CID 68719601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).