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

C21H16BrClN4O — CID 19405685

IUPAC1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)Nc1cccc2ccccc12
InChIInChI=1S/C21H16BrClN4O/c22-18-13-27(12-14-8-10-16(23)11-9-14)26-20(18)25-21(28)24-19-7-3-5-15-4-1-2-6-17(15)19/h1-11,13H,12H2,(H2,24,25,26,28)
InChIKeyIRNPNMQXTPZXGF-UHFFFAOYSA-N
MW455.74 g/mol
LogP6.14
Rot. Bonds4

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

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (PubChem CID 19405685) has the molecular formula C21H16BrClN4O and a molecular weight of 455.74 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
PubChem CID19405685
Molecular FormulaC21H16BrClN4O
Molecular Weight455.74 g/mol
Exact Mass454.02
IUPAC Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)Nc1cccc2ccccc12
InChIInChI=1S/C21H16BrClN4O/c22-18-13-27(12-14-8-10-16(23)11-9-14)26-20(18)25-21(28)24-19-7-3-5-15-4-1-2-6-17(15)19/h1-11,13H,12H2,(H2,24,25,26,28)
InChIKeyIRNPNMQXTPZXGF-UHFFFAOYSA-N
XLogP6.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405770
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 17266709
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19284441
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-butylurea
CID 19405684
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (CID 19405685) is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)Nc1cccc2ccccc12.
What is the InChIKey of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The InChIKey is IRNPNMQXTPZXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O/c22-18-13-27(12-14-8-10-16(23)11-9-14)26-20(18)25-21(28)24-19-7-3-5-15-4-1-2-6-17(15)19/h1-11,13H,12H2,(H2,24,25,26,28).
What are the key properties of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea has a molecular weight of 455.74 g/mol, XLogP of 6.14, 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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 19405685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).