1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea

C14H15F3N4O2 — CID 75439818

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea
SMILESCOc1cc(F)cc(CNC(=O)Nc2ccn(CC(F)F)n2)c1
InChIInChI=1S/C14H15F3N4O2/c1-23-11-5-9(4-10(15)6-11)7-18-14(22)19-13-2-3-21(20-13)8-12(16)17/h2-6,12H,7-8H2,1H3,(H2,18,19,20,22)
InChIKeyJQBXKIASJZETOF-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.62
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea (PubChem CID 75439818) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea
PubChem CID75439818
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea
SMILESCOc1cc(F)cc(CNC(=O)Nc2ccn(CC(F)F)n2)c1
InChIInChI=1S/C14H15F3N4O2/c1-23-11-5-9(4-10(15)6-11)7-18-14(22)19-13-2-3-21(20-13)8-12(16)17/h2-6,12H,7-8H2,1H3,(H2,18,19,20,22)
InChIKeyJQBXKIASJZETOF-UHFFFAOYSA-N
XLogP2.62
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-((3,4-dimethoxyphenyl)methyl)-1H-pyrazol-5-amine
CID 3154154
US10364238, Example 59
CID 121365158
N-(3-methoxybenzyl)-2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 2978699
1-(2-Methoxybenzyl)-1H-pyrazol-5-amine
CID 3161263
1-(4-methoxybenzyl)-1H-pyrazol-3-amine
CID 17972321
1-((4-methoxyphenyl)methyl)-1H-pyrazol-5-amine
CID 3161262
N-{1-[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24790783
N-[2-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 24819455
N-(1-methyl-1H-pyrazol-5-yl)-N'-[4-(trifluoromethoxy)phenyl]urea
CID 2808863
US10364238, Example 71
CID 121365125
US11180484, Example 35
CID 121365126
N-{1-[1-(3-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
CID 24791201

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea (CID 75439818) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea is COc1cc(F)cc(CNC(=O)Nc2ccn(CC(F)F)n2)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea?
The InChIKey is JQBXKIASJZETOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-23-11-5-9(4-10(15)6-11)7-18-14(22)19-13-2-3-21(20-13)8-12(16)17/h2-6,12H,7-8H2,1H3,(H2,18,19,20,22).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea has a molecular weight of 328.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]urea is sourced from PubChem (CID 75439818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).