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

C21H15BrCl2N4O — CID 19405770

IUPAC1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)Nc1cccc2ccccc12
InChIInChI=1S/C21H15BrCl2N4O/c22-16-12-28(11-13-8-9-17(23)18(24)10-13)27-20(16)26-21(29)25-19-7-3-5-14-4-1-2-6-15(14)19/h1-10,12H,11H2,(H2,25,26,27,29)
InChIKeySZOXNBWCTICDHU-UHFFFAOYSA-N
MW490.19 g/mol
LogP6.80
Rot. Bonds4

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

1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (PubChem CID 19405770) has the molecular formula C21H15BrCl2N4O and a molecular weight of 490.19 g/mol. Its IUPAC name is 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
PubChem CID19405770
Molecular FormulaC21H15BrCl2N4O
Molecular Weight490.19 g/mol
Exact Mass487.98
IUPAC Name1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)Nc1cccc2ccccc12
InChIInChI=1S/C21H15BrCl2N4O/c22-16-12-28(11-13-8-9-17(23)18(24)10-13)27-20(16)26-21(29)25-19-7-3-5-14-4-1-2-6-15(14)19/h1-10,12H,11H2,(H2,25,26,27,29)
InChIKeySZOXNBWCTICDHU-UHFFFAOYSA-N
XLogP6.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.19
LogP ≤ 56.80
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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 22194778
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524948
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19345156
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 17266709
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19345106

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea (CID 19405770) is 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)Nc1cccc2ccccc12.
What is the InChIKey of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
The InChIKey is SZOXNBWCTICDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2N4O/c22-16-12-28(11-13-8-9-17(23)18(24)10-13)27-20(16)26-21(29)25-19-7-3-5-14-4-1-2-6-15(14)19/h1-10,12H,11H2,(H2,25,26,27,29).
What are the key properties of 1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea?
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea has a molecular weight of 490.19 g/mol, XLogP of 6.80, 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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 19405770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).