1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea

C19H21BrN4O — CID 17264652

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea
SMILESCc1nn(CCCNC(=O)Nc2cccc3ccccc23)c(C)c1Br
InChIInChI=1S/C19H21BrN4O/c1-13-18(20)14(2)24(23-13)12-6-11-21-19(25)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10H,6,11-12H2,1-2H3,(H2,21,22,25)
InChIKeyQDBPUVHQVKSOBB-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.63
Rot. Bonds5

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea (PubChem CID 17264652) has the molecular formula C19H21BrN4O and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea
PubChem CID17264652
Molecular FormulaC19H21BrN4O
Molecular Weight401.31 g/mol
Exact Mass400.09
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea
SMILESCc1nn(CCCNC(=O)Nc2cccc3ccccc23)c(C)c1Br
InChIInChI=1S/C19H21BrN4O/c1-13-18(20)14(2)24(23-13)12-6-11-21-19(25)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10H,6,11-12H2,1-2H3,(H2,21,22,25)
InChIKeyQDBPUVHQVKSOBB-UHFFFAOYSA-N
XLogP4.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea
CID 40722863
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 35284622
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
1,5-dimethyl-N-[2-(naphthalen-1-ylcarbamoylamino)ethyl]pyrazole-3-carboxamide
CID 17025902
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-(1H-indol-3-yl)butanamide
CID 19330007
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477685
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 35284531
1-[3-(dimethylamino)propyl]-3-naphthalen-1-ylurea;hydrochloride
CID 134126097
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-naphthalen-1-ylbutanamide
CID 46506016
1-[2-(aziridin-1-yl)ethyl]-3-naphthalen-1-ylurea
CID 598105
5-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 4772785

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea (CID 17264652) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea is Cc1nn(CCCNC(=O)Nc2cccc3ccccc23)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea?
The InChIKey is QDBPUVHQVKSOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O/c1-13-18(20)14(2)24(23-13)12-6-11-21-19(25)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10H,6,11-12H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea has a molecular weight of 401.31 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 17264652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).