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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Related Compounds

1-(2-fluorobenzyl)-1H-pyrazol-4-amine
CID 4362222
N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
1-(4-Fluorobenzyl)-1H-pyrazol-4-amine hydrochloride
CID 16192840
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
CID 44589665
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528
N-[2-(3-phenylpyrazol-1-yl)ethyl]piperidine-1-carboxamide
CID 118524339
N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 123583803
6-cyclopropyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151259440
1-((4-Fluorophenyl)methyl)-1H-pyrazol-4-amine
CID 573282
N-(2-phenylcyclopropyl)-4-(1H-pyrazol-1-yl)piperidine-1-carboxamide
CID 45273373

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).