1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea

C18H16BrFN4O2 — CID 39853470

IUPAC1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C18H16BrFN4O2/c1-26-14-7-4-6-13(9-14)21-18(25)22-17-15(19)11-24(23-17)10-12-5-2-3-8-16(12)20/h2-9,11H,10H2,1H3,(H2,21,22,23,25)
InChIKeyKWAXUNMAIBGPLU-UHFFFAOYSA-N
MW419.25 g/mol
LogP4.49
Rot. Bonds5

About 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 39853470) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID39853470
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C18H16BrFN4O2/c1-26-14-7-4-6-13(9-14)21-18(25)22-17-15(19)11-24(23-17)10-12-5-2-3-8-16(12)20/h2-9,11H,10H2,1H3,(H2,21,22,23,25)
InChIKeyKWAXUNMAIBGPLU-UHFFFAOYSA-N
XLogP4.49
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19397182
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19287018
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
1-(5-bromo-4-fluoro-2-methylphenyl)-3-(3-methoxyphenyl)urea
CID 103269220
1-(3-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]urea
CID 35274063
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19287518
1-(2,5-dimethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 40715877
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9268335
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19287534

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea (CID 39853470) is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1.
What is the InChIKey of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is KWAXUNMAIBGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c1-26-14-7-4-6-13(9-14)21-18(25)22-17-15(19)11-24(23-17)10-12-5-2-3-8-16(12)20/h2-9,11H,10H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea?
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 419.25 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 39853470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).