1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C7H9F3N4O — CID 104821792

IUPAC1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1cn[nH]c1)NCC(F)(F)F
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)4-12-6(15)11-1-5-2-13-14-3-5/h2-3H,1,4H2,(H,13,14)(H2,11,12,15)
InChIKeyOCSVDMHHIRBWEW-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.77
Rot. Bonds3

About 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104821792) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104821792
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC Name1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1cn[nH]c1)NCC(F)(F)F
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)4-12-6(15)11-1-5-2-13-14-3-5/h2-3H,1,4H2,(H,13,14)(H2,11,12,15)
InChIKeyOCSVDMHHIRBWEW-UHFFFAOYSA-N
XLogP0.77
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-N'-[2-(1H-pyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)urea
CID 119073298
2,2-Difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 115407117
2,2-difluoroethyl(1H-pyrazol-4-ylmethyl)carbamic acid
CID 132087761
2,2-difluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate
CID 138559418
2-fluoro-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 176960189
1-[(1-Methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47376484
3,3,3-trifluoro-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 60967568
2,2,2-trifluoro-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 61004307
2,2,2-trifluoroethyl N-(1H-pyrazol-4-ylmethyl)carbamate
CID 61564599
2,2,2-trifluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 63086463
3,3,3-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 64053125
2,2,2-trifluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 64054581

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 104821792) is 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCc1cn[nH]c1)NCC(F)(F)F.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is OCSVDMHHIRBWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c8-7(9,10)4-12-6(15)11-1-5-2-13-14-3-5/h2-3H,1,4H2,(H,13,14)(H2,11,12,15).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 222.17 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).