1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea

C12H17F3N4O — CID 164629892

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea
SMILESCCc1nn(C)cc1NC(=O)NC[C@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-3-9-10(6-19(2)18-9)17-11(20)16-5-7-4-8(7)12(13,14)15/h6-8H,3-5H2,1-2H3,(H2,16,17,20)/t7-,8+/m1/s1
InChIKeyHKDRICAWPUCIPC-SFYZADRCSA-N
MW290.29 g/mol
LogP2.30
Rot. Bonds4

About 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea

1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea (PubChem CID 164629892) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea
PubChem CID164629892
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea
SMILESCCc1nn(C)cc1NC(=O)NC[C@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-3-9-10(6-19(2)18-9)17-11(20)16-5-7-4-8(7)12(13,14)15/h6-8H,3-5H2,1-2H3,(H2,16,17,20)/t7-,8+/m1/s1
InChIKeyHKDRICAWPUCIPC-SFYZADRCSA-N
XLogP2.30
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea (CID 164629892) is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea is CCc1nn(C)cc1NC(=O)NC[C@H]1C[C@@H]1C(F)(F)F.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
The InChIKey is HKDRICAWPUCIPC-SFYZADRCSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-3-9-10(6-19(2)18-9)17-11(20)16-5-7-4-8(7)12(13,14)15/h6-8H,3-5H2,1-2H3,(H2,16,17,20)/t7-,8+/m1/s1.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea has a molecular weight of 290.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 164629892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).