1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

C13H18N4O3S — CID 72878351

IUPAC1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESO=C(Nc1ccnn1C1CCCC1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H18N4O3S/c18-13(15-10-6-8-21(19,20)9-10)16-12-5-7-14-17(12)11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H2,15,16,18)
InChIKeyMQWQQDZNXKIYSS-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.43
Rot. Bonds3

About 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (PubChem CID 72878351) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.

Molecular Properties

Compound Name1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
PubChem CID72878351
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESO=C(Nc1ccnn1C1CCCC1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H18N4O3S/c18-13(15-10-6-8-21(19,20)9-10)16-12-5-7-14-17(12)11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H2,15,16,18)
InChIKeyMQWQQDZNXKIYSS-UHFFFAOYSA-N
XLogP1.43
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The IUPAC name of 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (CID 72878351) is 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.
What is the SMILES notation for 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The canonical SMILES for 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is O=C(Nc1ccnn1C1CCCC1)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The InChIKey is MQWQQDZNXKIYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-13(15-10-6-8-21(19,20)9-10)16-12-5-7-14-17(12)11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H2,15,16,18).
What are the key properties of 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea has a molecular weight of 310.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylpyrazol-3-yl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is sourced from PubChem (CID 72878351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).