3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea

C19H20BrN5O — CID 155949079

IUPAC3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(c1cccc(-c2ccncc2)c1)N(C)C(=O)NCc1[nH]ncc1Br
InChIInChI=1S/C19H20BrN5O/c1-13(25(2)19(26)22-12-18-17(20)11-23-24-18)15-4-3-5-16(10-15)14-6-8-21-9-7-14/h3-11,13H,12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyNPBRMXFYRSXMKM-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.14
Rot. Bonds5

About 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea

3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea (PubChem CID 155949079) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea
PubChem CID155949079
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC Name3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(c1cccc(-c2ccncc2)c1)N(C)C(=O)NCc1[nH]ncc1Br
InChIInChI=1S/C19H20BrN5O/c1-13(25(2)19(26)22-12-18-17(20)11-23-24-18)15-4-3-5-16(10-15)14-6-8-21-9-7-14/h3-11,13H,12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyNPBRMXFYRSXMKM-UHFFFAOYSA-N
XLogP4.14
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea?
The IUPAC name of 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea (CID 155949079) is 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea.
What is the SMILES notation for 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea?
The canonical SMILES for 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea is CC(c1cccc(-c2ccncc2)c1)N(C)C(=O)NCc1[nH]ncc1Br.
What is the InChIKey of 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea?
The InChIKey is NPBRMXFYRSXMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-13(25(2)19(26)22-12-18-17(20)11-23-24-18)15-4-3-5-16(10-15)14-6-8-21-9-7-14/h3-11,13H,12H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea?
3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea has a molecular weight of 414.31 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1H-pyrazol-5-yl)methyl]-1-methyl-1-[1-(3-pyridin-4-ylphenyl)ethyl]urea is sourced from PubChem (CID 155949079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).