1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

C12H22N4O2 — CID 111505196

IUPAC1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCC(C)C(O)CCNC(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H22N4O2/c1-9(2)11(17)4-5-13-12(18)14-6-10-7-15-16(3)8-10/h7-9,11,17H,4-6H2,1-3H3,(H2,13,14,18)
InChIKeyIKLNPBXNOIIKTJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.63
Rot. Bonds6

About 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea

1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 111505196) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID111505196
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCC(C)C(O)CCNC(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H22N4O2/c1-9(2)11(17)4-5-13-12(18)14-6-10-7-15-16(3)8-10/h7-9,11,17H,4-6H2,1-3H3,(H2,13,14,18)
InChIKeyIKLNPBXNOIIKTJ-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
2-[[(1-methylpyrazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
CID 65221879
(2R)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 104903310
5-[(1-methylpyrazol-4-yl)methylcarbamoylamino]hexanoic acid
CID 82848999
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505194
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 119750202
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
1-(3-hydroxy-4-methylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618216
4-amino-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61351154
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 111505196) is 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is CC(C)C(O)CCNC(=O)NCc1cnn(C)c1.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is IKLNPBXNOIIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)11(17)4-5-13-12(18)14-6-10-7-15-16(3)8-10/h7-9,11,17H,4-6H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 254.33 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 111505196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).