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

C6H7F3N4O — CID 115583978

IUPAC1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cn[nH]c1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)3-10-5(14)13-4-1-11-12-2-4/h1-2H,3H2,(H,11,12)(H2,10,13,14)
InChIKeyONRRQMBKMLDZDK-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.09
Rot. Bonds2

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

1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583978) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583978
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cn[nH]c1
InChIInChI=1S/C6H7F3N4O/c7-6(8,9)3-10-5(14)13-4-1-11-12-2-4/h1-2H,3H2,(H,11,12)(H2,10,13,14)
InChIKeyONRRQMBKMLDZDK-UHFFFAOYSA-N
XLogP1.09
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-pyrazolyl)urea
CID 43540216
1-[2-(dimethylamino)propyl]-3-(1H-pyrazol-4-yl)urea
CID 53505344
1-(2-methoxyethyl)-3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 56788684
1-cyclopentyl-3-(1H-pyrazol-4-yl)-1-(3,3,3-trifluoropropyl)urea
CID 71859104
1-butyl-3-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 72045102
2,2,2-Trifluoro-N-(1H-pyrazol-4-yl)acetamide
CID 60999972
[1-(Trifluoromethyl)pyrazol-4-yl]urea
CID 89189337
N-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine
CID 132087676
N-(2,2-difluoroethyl)-1H-pyrazol-4-amine
CID 132109890
4-[3-(trifluoromethyl)-2H-imidazol-1-yl]-1H-pyrazole
CID 141290517
N-(fluoromethyl)-N-(1H-pyrazol-4-yl)formamide
CID 141335326
N-(1H-pyrazol-4-yl)-N-(trifluoromethyl)formamide
CID 141335327

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115583978) is 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ONRRQMBKMLDZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c7-6(8,9)3-10-5(14)13-4-1-11-12-2-4/h1-2H,3H2,(H,11,12)(H2,10,13,14).
What are the key properties of 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 208.14 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).