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

C17H24FN5O2 — CID 53498533

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCOCCn1cc(NC(=O)NCC(c2cccc(F)c2)N(C)C)cn1
InChIInChI=1S/C17H24FN5O2/c1-22(2)16(13-5-4-6-14(18)9-13)11-19-17(24)21-15-10-20-23(12-15)7-8-25-3/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H2,19,21,24)
InChIKeyUVTUORPHFAVZRM-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.09
Rot. Bonds8

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

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (PubChem CID 53498533) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
PubChem CID53498533
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCOCCn1cc(NC(=O)NCC(c2cccc(F)c2)N(C)C)cn1
InChIInChI=1S/C17H24FN5O2/c1-22(2)16(13-5-4-6-14(18)9-13)11-19-17(24)21-15-10-20-23(12-15)7-8-25-3/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H2,19,21,24)
InChIKeyUVTUORPHFAVZRM-UHFFFAOYSA-N
XLogP2.09
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (CID 53498533) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is COCCn1cc(NC(=O)NCC(c2cccc(F)c2)N(C)C)cn1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The InChIKey is UVTUORPHFAVZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O2/c1-22(2)16(13-5-4-6-14(18)9-13)11-19-17(24)21-15-10-20-23(12-15)7-8-25-3/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H2,19,21,24).
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea has a molecular weight of 349.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 53498533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).