1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea

C14H26N4O2 — CID 111505788

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(CCCNC(=O)NCC(C)(C)CCO)cn1
InChIInChI=1S/C14H26N4O2/c1-14(2,6-8-19)11-16-13(20)15-7-4-5-12-9-17-18(3)10-12/h9-10,19H,4-8,11H2,1-3H3,(H2,15,16,20)
InChIKeyQDZZAVRLJZFEPB-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.06
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111505788) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111505788
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(CCCNC(=O)NCC(C)(C)CCO)cn1
InChIInChI=1S/C14H26N4O2/c1-14(2,6-8-19)11-16-13(20)15-7-4-5-12-9-17-18(3)10-12/h9-10,19H,4-8,11H2,1-3H3,(H2,15,16,20)
InChIKeyQDZZAVRLJZFEPB-UHFFFAOYSA-N
XLogP1.06
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111121182
1-[3-(4-chlorophenyl)propyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505637
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505194
3-methyl-3-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 106175780
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
2-(4-chlorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
CID 122131776
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397
4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 80686901
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
CID 111384827
6-[3-(1-methylpyrazol-4-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119184013
1-(2,3-dihydro-1H-inden-2-yl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 86791947

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea (CID 111505788) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea is Cn1cc(CCCNC(=O)NCC(C)(C)CCO)cn1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is QDZZAVRLJZFEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-14(2,6-8-19)11-16-13(20)15-7-4-5-12-9-17-18(3)10-12/h9-10,19H,4-8,11H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 282.39 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111505788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).