1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea

C18H26N4O2 — CID 111107474

IUPAC1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea
SMILESCC(C)(C)CN(CCCO)C(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H26N4O2/c1-18(2,3)14-21(11-5-13-23)17(24)20-15-6-8-16(9-7-15)22-12-4-10-19-22/h4,6-10,12,23H,5,11,13-14H2,1-3H3,(H,20,24)
InChIKeyPVBIKRUQQYAHIT-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.13
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea

1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea (PubChem CID 111107474) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea
PubChem CID111107474
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea
SMILESCC(C)(C)CN(CCCO)C(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H26N4O2/c1-18(2,3)14-21(11-5-13-23)17(24)20-15-6-8-16(9-7-15)22-12-4-10-19-22/h4,6-10,12,23H,5,11,13-14H2,1-3H3,(H,20,24)
InChIKeyPVBIKRUQQYAHIT-UHFFFAOYSA-N
XLogP3.13
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111578737
2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid
CID 138032285
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea
CID 111107478
(2S)-2-amino-3,3-dimethyl-N-(4-pyrazol-1-ylphenyl)butanamide
CID 61177988
1-ethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 91837463
1-ethyl-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 124850362
2,2,2-trichloroethyl N-(4-pyrazol-1-ylphenyl)carbamate
CID 86245202
(2R)-2-amino-N-(4-pyrazol-1-ylphenyl)propanamide
CID 78971911
2-chloro-N-(4-pyrazol-1-ylphenyl)propanamide
CID 43697897
1-propan-2-yl-3-(4-pyrazol-1-ylphenyl)urea
CID 110748862
1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 124572395
1-methyl-1-(oxan-2-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 118786796

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea (CID 111107474) is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea is CC(C)(C)CN(CCCO)C(=O)Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea?
The InChIKey is PVBIKRUQQYAHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-18(2,3)14-21(11-5-13-23)17(24)20-15-6-8-16(9-7-15)22-12-4-10-19-22/h4,6-10,12,23H,5,11,13-14H2,1-3H3,(H,20,24).
What are the key properties of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea?
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea has a molecular weight of 330.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea is sourced from PubChem (CID 111107474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).