1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea

C16H17F2N5O2 — CID 86769470

IUPAC1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCn1cc(N2CCC(NC(=O)NCc3cc(F)cc(F)c3)C2=O)cn1
InChIInChI=1S/C16H17F2N5O2/c1-22-9-13(8-20-22)23-3-2-14(15(23)24)21-16(25)19-7-10-4-11(17)6-12(18)5-10/h4-6,8-9,14H,2-3,7H2,1H3,(H2,19,21,25)
InChIKeyTYMYFLDULNLKCT-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.30
Rot. Bonds4

About 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea

1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 86769470) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
PubChem CID86769470
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCn1cc(N2CCC(NC(=O)NCc3cc(F)cc(F)c3)C2=O)cn1
InChIInChI=1S/C16H17F2N5O2/c1-22-9-13(8-20-22)23-3-2-14(15(23)24)21-16(25)19-7-10-4-11(17)6-12(18)5-10/h4-6,8-9,14H,2-3,7H2,1H3,(H2,19,21,25)
InChIKeyTYMYFLDULNLKCT-UHFFFAOYSA-N
XLogP1.30
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1H-pyrazol-1-ylmethyl)-1,4-diazepan-2-one
CID 23646452
5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-2,4-imidazolidinedione
CID 660311
(5r)-5-[3-(4-Fluorophenyl)-1-Phenyl-1h-Pyrazol-4-Yl]imidazolidine-2,4-Dione
CID 948334
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
(6S,7R)-6,7-dimethyl-3-(2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484189
N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808
(3R)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155514780
(3R)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155523602
(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155528352
(3S)-3-fluoro-N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155529170
(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
CID 155530638
N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155534967

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea (CID 86769470) is 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea is Cn1cc(N2CCC(NC(=O)NCc3cc(F)cc(F)c3)C2=O)cn1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is TYMYFLDULNLKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c1-22-9-13(8-20-22)23-3-2-14(15(23)24)21-16(25)19-7-10-4-11(17)6-12(18)5-10/h4-6,8-9,14H,2-3,7H2,1H3,(H2,19,21,25).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 349.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 86769470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).