1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea

C16H22FN5O — CID 51080280

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea
SMILESCCn1cc(NC(=O)NCC(c2cccc(F)c2)N(C)C)cn1
InChIInChI=1S/C16H22FN5O/c1-4-22-11-14(9-19-22)20-16(23)18-10-15(21(2)3)12-6-5-7-13(17)8-12/h5-9,11,15H,4,10H2,1-3H3,(H2,18,20,23)
InChIKeyVALMCPWCSMBKSS-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.47
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea (PubChem CID 51080280) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea
PubChem CID51080280
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea
SMILESCCn1cc(NC(=O)NCC(c2cccc(F)c2)N(C)C)cn1
InChIInChI=1S/C16H22FN5O/c1-4-22-11-14(9-19-22)20-16(23)18-10-15(21(2)3)12-6-5-7-13(17)8-12/h5-9,11,15H,4,10H2,1-3H3,(H2,18,20,23)
InChIKeyVALMCPWCSMBKSS-UHFFFAOYSA-N
XLogP2.47
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea (CID 51080280) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea is CCn1cc(NC(=O)NCC(c2cccc(F)c2)N(C)C)cn1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea?
The InChIKey is VALMCPWCSMBKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-4-22-11-14(9-19-22)20-16(23)18-10-15(21(2)3)12-6-5-7-13(17)8-12/h5-9,11,15H,4,10H2,1-3H3,(H2,18,20,23).
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea has a molecular weight of 319.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1-ethylpyrazol-4-yl)urea is sourced from PubChem (CID 51080280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).