1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C9H13F3N4O — CID 47252684

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cc(CCNC(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N4O/c1-16-5-7(4-15-16)2-3-13-8(17)14-6-9(10,11)12/h4-5H,2-3,6H2,1H3,(H2,13,14,17)
InChIKeyNHRGOESDXUJXNW-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.82
Rot. Bonds4

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47252684) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47252684
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cc(CCNC(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N4O/c1-16-5-7(4-15-16)2-3-13-8(17)14-6-9(10,11)12/h4-5H,2-3,6H2,1H3,(H2,13,14,17)
InChIKeyNHRGOESDXUJXNW-UHFFFAOYSA-N
XLogP0.82
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 4121012
1-[(3S)-hex-5-en-3-yl]-3-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 129480821
1-Methyl-3-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 45860366
1-(2-Methylprop-2-enyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 91661487
N-ethyl-N'-[2-(1H-pyrazol-4-yl)ethyl]-N-(2,2,2-trifluoroethyl)urea
CID 119073298
3-Ethyl-1-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 132284094
1-Methyl-3-(2-methylcyclopropyl)-1-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 136520928
(2S)-2-(difluoromethyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 138009943
N-ethyl-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethanamine
CID 43492391
N-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 43497243
1-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 45831990
1-[(1-Methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47376484

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 47252684) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is Cn1cc(CCNC(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NHRGOESDXUJXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-16-5-7(4-15-16)2-3-13-8(17)14-6-9(10,11)12/h4-5H,2-3,6H2,1H3,(H2,13,14,17).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 250.22 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47252684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).