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

C16H22FN5O2 — CID 111578722

IUPAC1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCN(C)CCn1cc(NC(=O)NCC(O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H22FN5O2/c1-21(2)7-8-22-11-14(9-19-22)20-16(24)18-10-15(23)12-3-5-13(17)6-4-12/h3-6,9,11,15,23H,7-8,10H2,1-2H3,(H2,18,20,24)
InChIKeyKLLRKDARFVUQJE-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.44
Rot. Bonds7

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

1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 111578722) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID111578722
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESCN(C)CCn1cc(NC(=O)NCC(O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H22FN5O2/c1-21(2)7-8-22-11-14(9-19-22)20-16(24)18-10-15(23)12-3-5-13(17)6-4-12/h3-6,9,11,15,23H,7-8,10H2,1-2H3,(H2,18,20,24)
InChIKeyKLLRKDARFVUQJE-UHFFFAOYSA-N
XLogP1.44
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 94031186
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-hydroxy-2-phenylacetamide
CID 111432605
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-(1-propylpyrazol-4-yl)urea
CID 111475603
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 95744309
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3,4-difluorobenzamide
CID 49092977
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111521217
1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 95979762
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 95744231
2-(2-chloro-4-fluorophenoxy)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]acetamide
CID 49088411
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-(2-fluorophenyl)-2-methylpropanamide
CID 60616207
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methylbutan-2-yl)urea
CID 110893315
1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71853293

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (CID 111578722) is 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is CN(C)CCn1cc(NC(=O)NCC(O)c2ccc(F)cc2)cn1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is KLLRKDARFVUQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-21(2)7-8-22-11-14(9-19-22)20-16(24)18-10-15(23)12-3-5-13(17)6-4-12/h3-6,9,11,15,23H,7-8,10H2,1-2H3,(H2,18,20,24).
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 335.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 111578722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).