1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

C9H10F6N4O2 — CID 164635647

IUPAC1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCn1nc(NC(=O)NC[C@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H10F6N4O2/c1-19-4(8(10,11)12)2-6(18-19)17-7(21)16-3-5(20)9(13,14)15/h2,5,20H,3H2,1H3,(H2,16,17,18,21)/t5-/m0/s1
InChIKeyORCMCDZZAHELLT-YFKPBYRVSA-N
MW320.19 g/mol
LogP1.48
Rot. Bonds3

About 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea

1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 164635647) has the molecular formula C9H10F6N4O2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
PubChem CID164635647
Molecular FormulaC9H10F6N4O2
Molecular Weight320.19 g/mol
Exact Mass320.07
IUPAC Name1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
SMILESCn1nc(NC(=O)NC[C@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H10F6N4O2/c1-19-4(8(10,11)12)2-6(18-19)17-7(21)16-3-5(20)9(13,14)15/h2,5,20H,3H2,1H3,(H2,16,17,18,21)/t5-/m0/s1
InChIKeyORCMCDZZAHELLT-YFKPBYRVSA-N
XLogP1.48
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The IUPAC name of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 164635647) is 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The canonical SMILES for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is Cn1nc(NC(=O)NC[C@H](O)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
The InChIKey is ORCMCDZZAHELLT-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10F6N4O2/c1-19-4(8(10,11)12)2-6(18-19)17-7(21)16-3-5(20)9(13,14)15/h2,5,20H,3H2,1H3,(H2,16,17,18,21)/t5-/m0/s1.
What are the key properties of 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea?
1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 320.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 164635647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).