1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

C17H22ClFN4O — CID 17183681

IUPAC1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCCCCNC(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C17H22ClFN4O/c1-4-5-8-20-17(24)21-16-11(2)22-23(12(16)3)10-13-6-7-14(19)9-15(13)18/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,21,24)
InChIKeyHNXNFXCWRIGIOF-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.26
Rot. Bonds6

About 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (PubChem CID 17183681) has the molecular formula C17H22ClFN4O and a molecular weight of 352.84 g/mol. Its IUPAC name is 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
PubChem CID17183681
Molecular FormulaC17H22ClFN4O
Molecular Weight352.84 g/mol
Exact Mass352.15
IUPAC Name1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCCCCNC(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C17H22ClFN4O/c1-4-5-8-20-17(24)21-16-11(2)22-23(12(16)3)10-13-6-7-14(19)9-15(13)18/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,21,24)
InChIKeyHNXNFXCWRIGIOF-UHFFFAOYSA-N
XLogP4.26
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The IUPAC name of 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (CID 17183681) is 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.
What is the SMILES notation for 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The canonical SMILES for 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is CCCCNC(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C.
What is the InChIKey of 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The InChIKey is HNXNFXCWRIGIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O/c1-4-5-8-20-17(24)21-16-11(2)22-23(12(16)3)10-13-6-7-14(19)9-15(13)18/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea has a molecular weight of 352.84 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is sourced from PubChem (CID 17183681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).