1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea

C11H18F2N4O — CID 129358097

IUPAC1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
SMILESCC[C@H](C)n1ncc(NC(=O)NCC(F)F)c1C
InChIInChI=1S/C11H18F2N4O/c1-4-7(2)17-8(3)9(5-15-17)16-11(18)14-6-10(12)13/h5,7,10H,4,6H2,1-3H3,(H2,14,16,18)/t7-/m0/s1
InChIKeyAGXQTSTVSMKGQM-ZETCQYMHSA-N
MW260.29 g/mol
LogP2.55
Rot. Bonds5

About 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea

1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea (PubChem CID 129358097) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea.

Molecular Properties

Compound Name1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
PubChem CID129358097
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
SMILESCC[C@H](C)n1ncc(NC(=O)NCC(F)F)c1C
InChIInChI=1S/C11H18F2N4O/c1-4-7(2)17-8(3)9(5-15-17)16-11(18)14-6-10(12)13/h5,7,10H,4,6H2,1-3H3,(H2,14,16,18)/t7-/m0/s1
InChIKeyAGXQTSTVSMKGQM-ZETCQYMHSA-N
XLogP2.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-butan-2-yl-5-methylpyrazol-4-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 167970299
1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea
CID 129359337
1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 129358798
1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea
CID 129358603
N-(1-butan-2-yl-5-methylpyrazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 146090777
(2R)-N-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 129358763
4-[[(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)carbamoylamino]methyl]benzoic acid
CID 122088267
N-(1-butan-2-yl-5-methylpyrazol-4-yl)-2-methyl-3-phenylpyrrolidine-1-carboxamide
CID 132971582
1-(2,2-difluoroethyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 124607917
N-(1-butan-2-yl-5-methylpyrazol-4-yl)-6-fluoropyridine-3-sulfonamide
CID 127267171
1-(1,5-dimethylpyrazol-4-yl)-3-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]urea
CID 118788168
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea?
The IUPAC name of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea (CID 129358097) is 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea.
What is the SMILES notation for 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea?
The canonical SMILES for 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea is CC[C@H](C)n1ncc(NC(=O)NCC(F)F)c1C.
What is the InChIKey of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea?
The InChIKey is AGXQTSTVSMKGQM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18F2N4O/c1-4-7(2)17-8(3)9(5-15-17)16-11(18)14-6-10(12)13/h5,7,10H,4,6H2,1-3H3,(H2,14,16,18)/t7-/m0/s1.
What are the key properties of 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea?
1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea has a molecular weight of 260.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea is sourced from PubChem (CID 129358097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).