3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea

C23H27FN4O — CID 86999446

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea
SMILESCc1cc(C)n(CCCNC(=O)N(C)C(c2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O/c1-17-16-18(2)28(26-17)15-7-14-25-23(29)27(3)22(19-8-5-4-6-9-19)20-10-12-21(24)13-11-20/h4-6,8-13,16,22H,7,14-15H2,1-3H3,(H,25,29)
InChIKeyWFOPIKXDXJGWHZ-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.46
Rot. Bonds7

About 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea

3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea (PubChem CID 86999446) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea
PubChem CID86999446
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea
SMILESCc1cc(C)n(CCCNC(=O)N(C)C(c2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O/c1-17-16-18(2)28(26-17)15-7-14-25-23(29)27(3)22(19-8-5-4-6-9-19)20-10-12-21(24)13-11-20/h4-6,8-13,16,22H,7,14-15H2,1-3H3,(H,25,29)
InChIKeyWFOPIKXDXJGWHZ-UHFFFAOYSA-N
XLogP4.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 86999468
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86999484
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(4-fluorophenyl)propan-1-amine
CID 115706688
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,4-difluorobenzamide
CID 30288354
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 18275614
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
CID 51217423
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111011015
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86912648
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
3-[(2,5-dimethylfuran-3-yl)methyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea
CID 86952615
2-[2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119179433

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea (CID 86999446) is 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea is Cc1cc(C)n(CCCNC(=O)N(C)C(c2ccccc2)c2ccc(F)cc2)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea?
The InChIKey is WFOPIKXDXJGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-17-16-18(2)28(26-17)15-7-14-25-23(29)27(3)22(19-8-5-4-6-9-19)20-10-12-21(24)13-11-20/h4-6,8-13,16,22H,7,14-15H2,1-3H3,(H,25,29).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea?
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea has a molecular weight of 394.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-fluorophenyl)-phenylmethyl]-1-methylurea is sourced from PubChem (CID 86999446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).