1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea

C14H16N6OS — CID 86781373

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
SMILESCc1n[nH]c(C)c1NC(=O)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C14H16N6OS/c1-9-13(10(2)19-18-9)17-14(21)16-12-5-6-15-20(12)8-11-4-3-7-22-11/h3-7H,8H2,1-2H3,(H,18,19)(H2,16,17,21)
InChIKeyWRGZXNCFSGLHTM-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.98
Rot. Bonds4

About 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea (PubChem CID 86781373) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
PubChem CID86781373
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
SMILESCc1n[nH]c(C)c1NC(=O)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C14H16N6OS/c1-9-13(10(2)19-18-9)17-14(21)16-12-5-6-15-20(12)8-11-4-3-7-22-11/h3-7H,8H2,1-2H3,(H,18,19)(H2,16,17,21)
InChIKeyWRGZXNCFSGLHTM-UHFFFAOYSA-N
XLogP2.98
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea (CID 86781373) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea is Cc1n[nH]c(C)c1NC(=O)Nc1ccnn1Cc1cccs1.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea?
The InChIKey is WRGZXNCFSGLHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS/c1-9-13(10(2)19-18-9)17-14(21)16-12-5-6-15-20(12)8-11-4-3-7-22-11/h3-7H,8H2,1-2H3,(H,18,19)(H2,16,17,21).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea has a molecular weight of 316.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 86781373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).