1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

C11H16ClF3N4O2 — CID 126839144

IUPAC1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)Nc1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C11H16ClF3N4O2/c1-5(2)6(4-20)16-10(21)17-7-8(11(13,14)15)18-19(3)9(7)12/h5-6,20H,4H2,1-3H3,(H2,16,17,21)/t6-/m1/s1
InChIKeyJVCXLRQBQYJCTG-ZCFIWIBFSA-N
MW328.72 g/mol
LogP2.23
Rot. Bonds4

About 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 126839144) has the molecular formula C11H16ClF3N4O2 and a molecular weight of 328.72 g/mol. Its IUPAC name is 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
PubChem CID126839144
Molecular FormulaC11H16ClF3N4O2
Molecular Weight328.72 g/mol
Exact Mass328.09
IUPAC Name1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)Nc1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C11H16ClF3N4O2/c1-5(2)6(4-20)16-10(21)17-7-8(11(13,14)15)18-19(3)9(7)12/h5-6,20H,4H2,1-3H3,(H2,16,17,21)/t6-/m1/s1
InChIKeyJVCXLRQBQYJCTG-ZCFIWIBFSA-N
XLogP2.23
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (CID 126839144) is 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is CC(C)[C@@H](CO)NC(=O)Nc1c(C(F)(F)F)nn(C)c1Cl.
What is the InChIKey of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is JVCXLRQBQYJCTG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H16ClF3N4O2/c1-5(2)6(4-20)16-10(21)17-7-8(11(13,14)15)18-19(3)9(7)12/h5-6,20H,4H2,1-3H3,(H2,16,17,21)/t6-/m1/s1.
What are the key properties of 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 328.72 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 126839144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).