1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea

C13H15BrN4O2 — CID 111111691

IUPAC1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-9-2-3-10(6-12(9)14)16-13(20)17-11-7-15-18(8-11)4-5-19/h2-3,6-8,19H,4-5H2,1H3,(H2,16,17,20)
InChIKeyNMBLULKVJKLYFF-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.59
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea

1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea (PubChem CID 111111691) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
PubChem CID111111691
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-9-2-3-10(6-12(9)14)16-13(20)17-11-7-15-18(8-11)4-5-19/h2-3,6-8,19H,4-5H2,1H3,(H2,16,17,20)
InChIKeyNMBLULKVJKLYFF-UHFFFAOYSA-N
XLogP2.59
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(dimethylamino)-3-methylphenyl]-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 111111694
1-(3-fluorophenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 51102214
1-(3-ethynylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 111104602
1-(2,5-dichlorophenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 110911174
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
1-[6-(3-bromophenoxy)-3-pyridinyl]-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 56556792
1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111104607
1-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 111104553
1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 111430926
2-[4-[1-(4-bromo-3-methylphenyl)ethylamino]pyrazol-1-yl]ethanol
CID 110011576
1-(3-bromo-4-methylphenyl)-3-(3-chloro-4-fluorophenyl)urea
CID 108991868
2-[4-[(5-methyl-3-pyridinyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 107586035

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea (CID 111111691) is 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea is Cc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea?
The InChIKey is NMBLULKVJKLYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-9-2-3-10(6-12(9)14)16-13(20)17-11-7-15-18(8-11)4-5-19/h2-3,6-8,19H,4-5H2,1H3,(H2,16,17,20).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea?
1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea has a molecular weight of 339.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 111111691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).