1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

C12H22N4O2 — CID 111454562

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(CO)C(C)NC(=O)NCCc1cnn(C)c1
InChIInChI=1S/C12H22N4O2/c1-9(8-17)10(2)15-12(18)13-5-4-11-6-14-16(3)7-11/h6-7,9-10,17H,4-5,8H2,1-3H3,(H2,13,15,18)
InChIKeyJJCROVWCMFZXBA-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.28
Rot. Bonds6

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 111454562) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID111454562
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(CO)C(C)NC(=O)NCCc1cnn(C)c1
InChIInChI=1S/C12H22N4O2/c1-9(8-17)10(2)15-12(18)13-5-4-11-6-14-16(3)7-11/h6-7,9-10,17H,4-5,8H2,1-3H3,(H2,13,15,18)
InChIKeyJJCROVWCMFZXBA-UHFFFAOYSA-N
XLogP0.28
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689431
(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80688858
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80689102
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)urea
CID 51083632
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
2-[2-(1-methylpyrazol-4-yl)ethylamino]propan-1-ol
CID 103000884
3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682637
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
CID 80688704
3-(tert-butylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682189

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (CID 111454562) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is CC(CO)C(C)NC(=O)NCCc1cnn(C)c1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is JJCROVWCMFZXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(8-17)10(2)15-12(18)13-5-4-11-6-14-16(3)7-11/h6-7,9-10,17H,4-5,8H2,1-3H3,(H2,13,15,18).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 254.33 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 111454562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).