1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea

C15H18N4O3S — CID 118764489

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea
SMILESCC1(NC(=O)Nc2cccc(-c3ccn[nH]3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S/c1-15(6-8-23(21,22)10-15)18-14(20)17-12-4-2-3-11(9-12)13-5-7-16-19-13/h2-5,7,9H,6,8,10H2,1H3,(H,16,19)(H2,17,18,20)
InChIKeyMKSKWDGIDRLRGS-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.78
Rot. Bonds3

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea (PubChem CID 118764489) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea
PubChem CID118764489
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea
SMILESCC1(NC(=O)Nc2cccc(-c3ccn[nH]3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S/c1-15(6-8-23(21,22)10-15)18-14(20)17-12-4-2-3-11(9-12)13-5-7-16-19-13/h2-5,7,9H,6,8,10H2,1H3,(H,16,19)(H2,17,18,20)
InChIKeyMKSKWDGIDRLRGS-UHFFFAOYSA-N
XLogP1.78
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea (CID 118764489) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea is CC1(NC(=O)Nc2cccc(-c3ccn[nH]3)c2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
The InChIKey is MKSKWDGIDRLRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-15(6-8-23(21,22)10-15)18-14(20)17-12-4-2-3-11(9-12)13-5-7-16-19-13/h2-5,7,9H,6,8,10H2,1H3,(H,16,19)(H2,17,18,20).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea has a molecular weight of 334.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea is sourced from PubChem (CID 118764489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).