3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea

C17H24N4O3 — CID 111578764

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCc1c(NC(=O)N(C)CCC(C)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H24N4O3/c1-12(22)10-11-19(3)17(24)18-15-13(2)20(4)21(16(15)23)14-8-6-5-7-9-14/h5-9,12,22H,10-11H2,1-4H3,(H,18,24)
InChIKeyBVPHIMCHFAPCGY-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.72
Rot. Bonds5

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea (PubChem CID 111578764) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea
PubChem CID111578764
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCc1c(NC(=O)N(C)CCC(C)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H24N4O3/c1-12(22)10-11-19(3)17(24)18-15-13(2)20(4)21(16(15)23)14-8-6-5-7-9-14/h5-9,12,22H,10-11H2,1-4H3,(H,18,24)
InChIKeyBVPHIMCHFAPCGY-UHFFFAOYSA-N
XLogP1.72
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
2-[benzyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51178917
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
CID 23876878
N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 51135422
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 78817663
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pentanamide
CID 119261464
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea (CID 111578764) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea is Cc1c(NC(=O)N(C)CCC(C)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea?
The InChIKey is BVPHIMCHFAPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12(22)10-11-19(3)17(24)18-15-13(2)20(4)21(16(15)23)14-8-6-5-7-9-14/h5-9,12,22H,10-11H2,1-4H3,(H,18,24).
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea has a molecular weight of 332.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxybutyl)-1-methylurea is sourced from PubChem (CID 111578764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).