1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C13H13F3N4O2 — CID 19449693

IUPAC1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13F3N4O2/c1-22-8-20-7-11(6-17-20)19-12(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-7H,8H2,1H3,(H2,18,19,21)
InChIKeyKNLJXRSSKBBSJD-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.15
Rot. Bonds4

About 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19449693) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19449693
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H13F3N4O2/c1-22-8-20-7-11(6-17-20)19-12(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-7H,8H2,1H3,(H2,18,19,21)
InChIKeyKNLJXRSSKBBSJD-UHFFFAOYSA-N
XLogP3.15
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449749
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
3-fluoro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410971
methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
CID 19449798
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 3114001
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90501203

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19449693) is 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is COCn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KNLJXRSSKBBSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-22-8-20-7-11(6-17-20)19-12(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-7H,8H2,1H3,(H2,18,19,21).
What are the key properties of 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 314.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19449693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).