1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea

C13H24N4O2 — CID 111475599

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NCC(C)(O)C(C)C)cn1
InChIInChI=1S/C13H24N4O2/c1-5-6-17-8-11(7-15-17)16-12(18)14-9-13(4,19)10(2)3/h7-8,10,19H,5-6,9H2,1-4H3,(H2,14,16,18)
InChIKeyDKAILNOFQIZPBT-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.82
Rot. Bonds6

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea (PubChem CID 111475599) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea
PubChem CID111475599
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NCC(C)(O)C(C)C)cn1
InChIInChI=1S/C13H24N4O2/c1-5-6-17-8-11(7-15-17)16-12(18)14-9-13(4,19)10(2)3/h7-8,10,19H,5-6,9H2,1-4H3,(H2,14,16,18)
InChIKeyDKAILNOFQIZPBT-UHFFFAOYSA-N
XLogP1.82
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-2-phenylpropyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 111475794
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111121182
3-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428582
1-ethyl-N-(2-hydroxy-2,3-dimethylbutyl)pyrazole-4-carboxamide
CID 111484338
1-ethyl-3-(1-ethylpyrazol-4-yl)urea
CID 115581870
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 66000811
(2S)-N-(3-methyl-1,2-oxazol-5-yl)-2-[(1-propylpyrazol-4-yl)amino]propanamide
CID 99823004
(2R)-N-(3-methyl-1,2-oxazol-5-yl)-2-[(1-propylpyrazol-4-yl)amino]propanamide
CID 99823005
2,3-dimethyl-1-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 114493356
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-(1-propylpyrazol-4-yl)urea
CID 111475603
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-2-methylbutanoic acid
CID 79800954

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea (CID 111475599) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea is CCCn1cc(NC(=O)NCC(C)(O)C(C)C)cn1.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea?
The InChIKey is DKAILNOFQIZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-5-6-17-8-11(7-15-17)16-12(18)14-9-13(4,19)10(2)3/h7-8,10,19H,5-6,9H2,1-4H3,(H2,14,16,18).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea has a molecular weight of 268.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(1-propylpyrazol-4-yl)urea is sourced from PubChem (CID 111475599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).