1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea

C21H16BrFN4O — CID 19405756

IUPAC1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)Nc1cccc2ccccc12
InChIInChI=1S/C21H16BrFN4O/c22-17-13-27(12-15-7-2-4-10-18(15)23)26-20(17)25-21(28)24-19-11-5-8-14-6-1-3-9-16(14)19/h1-11,13H,12H2,(H2,24,25,26,28)
InChIKeyMNQGAZJNEJZJJC-UHFFFAOYSA-N
MW439.29 g/mol
LogP5.63
Rot. Bonds4

About 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (PubChem CID 19405756) has the molecular formula C21H16BrFN4O and a molecular weight of 439.29 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
PubChem CID19405756
Molecular FormulaC21H16BrFN4O
Molecular Weight439.29 g/mol
Exact Mass438.05
IUPAC Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)Nc1cccc2ccccc12
InChIInChI=1S/C21H16BrFN4O/c22-17-13-27(12-15-7-2-4-10-18(15)23)26-20(17)25-21(28)24-19-11-5-8-14-6-1-3-9-16(14)19/h1-11,13H,12H2,(H2,24,25,26,28)
InChIKeyMNQGAZJNEJZJJC-UHFFFAOYSA-N
XLogP5.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.29
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405685
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405770
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
CID 39853155
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea
CID 39853470
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19287712
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470688
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287684
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (CID 19405756) is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is O=C(Nc1nn(Cc2ccccc2F)cc1Br)Nc1cccc2ccccc12.
What is the InChIKey of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The InChIKey is MNQGAZJNEJZJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O/c22-17-13-27(12-15-7-2-4-10-18(15)23)26-20(17)25-21(28)24-19-11-5-8-14-6-1-3-9-16(14)19/h1-11,13H,12H2,(H2,24,25,26,28).
What are the key properties of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea has a molecular weight of 439.29 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 19405756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).