1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

C19H21FN6O2 — CID 136579115

IUPAC1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1ccc(-n2ccnc2)c(F)c1)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C19H21FN6O2/c20-17-8-14(3-4-18(17)25-6-5-21-13-25)9-22-19(27)24-15-10-23-26(11-15)12-16-2-1-7-28-16/h3-6,8,10-11,13,16H,1-2,7,9,12H2,(H2,22,24,27)
InChIKeyLODYMUNHNCQRRK-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.71
Rot. Bonds6

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 136579115) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID136579115
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1ccc(-n2ccnc2)c(F)c1)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C19H21FN6O2/c20-17-8-14(3-4-18(17)25-6-5-21-13-25)9-22-19(27)24-15-10-23-26(11-15)12-16-2-1-7-28-16/h3-6,8,10-11,13,16H,1-2,7,9,12H2,(H2,22,24,27)
InChIKeyLODYMUNHNCQRRK-UHFFFAOYSA-N
XLogP2.71
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrazin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52941430
8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52944983
1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 51355621
1-[3-[7-[1-(Oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161854
US11344549, Example 138
CID 141747824
N-[4-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 155568955
(1S,4S)-N-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 58386329
US10323022, Example 608
CID 71041142
US9546173, cmpd 99
CID 73504766
(4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347621
(4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451902
US9546173, cmpd 105
CID 118404582

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea (CID 136579115) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is O=C(NCc1ccc(-n2ccnc2)c(F)c1)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is LODYMUNHNCQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2/c20-17-8-14(3-4-18(17)25-6-5-21-13-25)9-22-19(27)24-15-10-23-26(11-15)12-16-2-1-7-28-16/h3-6,8,10-11,13,16H,1-2,7,9,12H2,(H2,22,24,27).
What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea?
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 384.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 136579115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).