1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C19H28N4O2 — CID 111473587

IUPAC1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1cc(NC(=O)NCC(C)(C)CC(C)O)n(Cc2ccccc2)n1
InChIInChI=1S/C19H28N4O2/c1-14-10-17(23(22-14)12-16-8-6-5-7-9-16)21-18(25)20-13-19(3,4)11-15(2)24/h5-10,15,24H,11-13H2,1-4H3,(H2,20,21,25)
InChIKeyYYWVAFIROICMSU-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.16
Rot. Bonds7

About 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111473587) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111473587
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1cc(NC(=O)NCC(C)(C)CC(C)O)n(Cc2ccccc2)n1
InChIInChI=1S/C19H28N4O2/c1-14-10-17(23(22-14)12-16-8-6-5-7-9-16)21-18(25)20-13-19(3,4)11-15(2)24/h5-10,15,24H,11-13H2,1-4H3,(H2,20,21,25)
InChIKeyYYWVAFIROICMSU-UHFFFAOYSA-N
XLogP3.16
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480687
N-(2-benzyl-5-methylpyrazol-3-yl)-2-hydroxy-2-phenylacetamide
CID 111432479
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473126
1-(2-benzyl-5-methylpyrazol-3-yl)-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
CID 74243118
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(4-bromophenyl)acetamide
CID 35521241
1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 39891220
3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075415
N-(2-benzyl-5-methylpyrazol-3-yl)-2,6-dichloropyridine-3-carboxamide
CID 52762664
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea
CID 110891167
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-[(2S)-2-hydroxypropyl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 95133488

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111473587) is 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is Cc1cc(NC(=O)NCC(C)(C)CC(C)O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is YYWVAFIROICMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-10-17(23(22-14)12-16-8-6-5-7-9-16)21-18(25)20-13-19(3,4)11-15(2)24/h5-10,15,24H,11-13H2,1-4H3,(H2,20,21,25).
What are the key properties of 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 344.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111473587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).