1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea

C13H18N4O2S — CID 111458011

IUPAC1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea
SMILESCn1cc(C(C)(O)CNC(=O)NCc2ccsc2)cn1
InChIInChI=1S/C13H18N4O2S/c1-13(19,11-6-16-17(2)7-11)9-15-12(18)14-5-10-3-4-20-8-10/h3-4,6-8,19H,5,9H2,1-2H3,(H2,14,15,18)
InChIKeySNJHQCXGCNFXAA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.19
Rot. Bonds5

About 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea

1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea (PubChem CID 111458011) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea
PubChem CID111458011
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea
SMILESCn1cc(C(C)(O)CNC(=O)NCc2ccsc2)cn1
InChIInChI=1S/C13H18N4O2S/c1-13(19,11-6-16-17(2)7-11)9-15-12(18)14-5-10-3-4-20-8-10/h3-4,6-8,19H,5,9H2,1-2H3,(H2,14,15,18)
InChIKeySNJHQCXGCNFXAA-UHFFFAOYSA-N
XLogP1.19
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457906
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-thiophen-3-ylprop-2-enamide
CID 71867261
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 111458083
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
2-(1-methylpyrazol-4-yl)-N-(thiophen-3-ylmethyl)propan-2-amine
CID 115654957
1-[2-(4-ethylphenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458114
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,4-trimethylpentyl)urea
CID 111927147
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
1-(dicyclopentylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458111
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-phenylbutyl)urea
CID 111459062
1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457977
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111459097

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea (CID 111458011) is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea is Cn1cc(C(C)(O)CNC(=O)NCc2ccsc2)cn1.
What is the InChIKey of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea?
The InChIKey is SNJHQCXGCNFXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(19,11-6-16-17(2)7-11)9-15-12(18)14-5-10-3-4-20-8-10/h3-4,6-8,19H,5,9H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea?
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea has a molecular weight of 294.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 111458011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).