1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

C21H21BrN4O — CID 122657981

IUPAC1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)NC2CCCc3ccccc32)c1Br
InChIInChI=1S/C21H21BrN4O/c1-14-19(22)20(26(25-14)16-10-3-2-4-11-16)24-21(27)23-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,18H,7,9,13H2,1H3,(H2,23,24,27)
InChIKeyRPTJWLKDVXDJPJ-UHFFFAOYSA-N
MW425.33 g/mol
LogP5.14
Rot. Bonds3

About 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 122657981) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID122657981
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCc1nn(-c2ccccc2)c(NC(=O)NC2CCCc3ccccc32)c1Br
InChIInChI=1S/C21H21BrN4O/c1-14-19(22)20(26(25-14)16-10-3-2-4-11-16)24-21(27)23-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,18H,7,9,13H2,1H3,(H2,23,24,27)
InChIKeyRPTJWLKDVXDJPJ-UHFFFAOYSA-N
XLogP5.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-phenyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 2001164
3,6-dimethyl-1-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823024
N-(2,3-dihydro-1H-inden-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 18103852
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95074940
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 11079289
1,3,5-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 45148404
1-benzamido-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47023890
1-[3-(dimethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 126777919
1-(4-methylphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-triazole-3-carboxamide
CID 93016508
1-(4-fluorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 26848241
(2R)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 78988055
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 122657981) is 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is Cc1nn(-c2ccccc2)c(NC(=O)NC2CCCc3ccccc32)c1Br.
What is the InChIKey of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is RPTJWLKDVXDJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-14-19(22)20(26(25-14)16-10-3-2-4-11-16)24-21(27)23-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,18H,7,9,13H2,1H3,(H2,23,24,27).
What are the key properties of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 425.33 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 122657981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).