1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea

C14H16ClFN4O — CID 2208308

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
SMILESCc1cnn(CCCNC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H16ClFN4O/c1-10-8-18-20(9-10)6-2-5-17-14(21)19-11-3-4-13(16)12(15)7-11/h3-4,7-9H,2,5-6H2,1H3,(H2,17,19,21)
InChIKeyILJDKQPJJIYSDK-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea (PubChem CID 2208308) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
PubChem CID2208308
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
SMILESCc1cnn(CCCNC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H16ClFN4O/c1-10-8-18-20(9-10)6-2-5-17-14(21)19-11-3-4-13(16)12(15)7-11/h3-4,7-9H,2,5-6H2,1H3,(H2,17,19,21)
InChIKeyILJDKQPJJIYSDK-UHFFFAOYSA-N
XLogP3.20
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.20
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

N-(4-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193476
N-(3-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 831809
N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
N-(3-chlorophenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842961
N-(3,4-dichlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 897364
N-(3-chloro-4-methylphenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193477
N-(3-chloro-4-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1236002
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(3-chlorophenyl)-N'-(1-methyl-1H-pyrazol-5-yl)urea
CID 2808886
N-(3-chloro-2-methylphenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193449
N-(3-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16194290
N-(3-chlorophenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2809257

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea (CID 2208308) is 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea is Cc1cnn(CCCNC(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The InChIKey is ILJDKQPJJIYSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-10-8-18-20(9-10)6-2-5-17-14(21)19-11-3-4-13(16)12(15)7-11/h3-4,7-9H,2,5-6H2,1H3,(H2,17,19,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea has a molecular weight of 310.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 2208308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).