1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C17H25N5O2 — CID 111457906

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCC(C)(O)c2cnn(C)c2)cc1
InChIInChI=1S/C17H25N5O2/c1-17(24,14-10-20-22(4)11-14)12-19-16(23)18-9-13-5-7-15(8-6-13)21(2)3/h5-8,10-11,24H,9,12H2,1-4H3,(H2,18,19,23)
InChIKeyVKPKQPKSPBRVRS-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.19
Rot. Bonds6

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111457906) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111457906
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCC(C)(O)c2cnn(C)c2)cc1
InChIInChI=1S/C17H25N5O2/c1-17(24,14-10-20-22(4)11-14)12-19-16(23)18-9-13-5-7-15(8-6-13)21(2)3/h5-8,10-11,24H,9,12H2,1-4H3,(H2,18,19,23)
InChIKeyVKPKQPKSPBRVRS-UHFFFAOYSA-N
XLogP1.19
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea
CID 111458011
1-[2-(4-ethylphenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458114
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,4-trimethylpentyl)urea
CID 111927147
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
4-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375355
1-[(4-ethylphenyl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457689
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 111458083
4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide
CID 111457597
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-phenylbutyl)urea
CID 111459062
1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457977
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111459097

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 111457906) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is CN(C)c1ccc(CNC(=O)NCC(C)(O)c2cnn(C)c2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is VKPKQPKSPBRVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-17(24,14-10-20-22(4)11-14)12-19-16(23)18-9-13-5-7-15(8-6-13)21(2)3/h5-8,10-11,24H,9,12H2,1-4H3,(H2,18,19,23).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 331.42 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111457906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).