4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole

C11H16BrFN2O — CID 174270852

IUPAC4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole
SMILESCC(F)[C@H](C)Oc1nn(CC2CC2)cc1Br
InChIInChI=1S/C11H16BrFN2O/c1-7(13)8(2)16-11-10(12)6-15(14-11)5-9-3-4-9/h6-9H,3-5H2,1-2H3/t7?,8-/m0/s1
InChIKeyRLBOPIMMSJBICF-MQWKRIRWSA-N
MW291.16 g/mol
LogP3.18
Rot. Bonds5

About 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole

4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole (PubChem CID 174270852) has the molecular formula C11H16BrFN2O and a molecular weight of 291.16 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole
PubChem CID174270852
Molecular FormulaC11H16BrFN2O
Molecular Weight291.16 g/mol
Exact Mass290.04
IUPAC Name4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole
SMILESCC(F)[C@H](C)Oc1nn(CC2CC2)cc1Br
InChIInChI=1S/C11H16BrFN2O/c1-7(13)8(2)16-11-10(12)6-15(14-11)5-9-3-4-9/h6-9H,3-5H2,1-2H3/t7?,8-/m0/s1
InChIKeyRLBOPIMMSJBICF-MQWKRIRWSA-N
XLogP3.18
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[(4-methylcyclohexyl)methyl]pyrazol-3-amine
CID 165483608
4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole
CID 79784324
1-(cyclopropylmethyl)-3-(difluoromethyl)pyrazole-4-carbonyl chloride
CID 146381615
(1S)-1-[1-(cyclopropylmethyl)triazol-4-yl]ethanol
CID 130567336
[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
CID 164718707
ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
CID 153484158
2-(cyclopropylmethyl)-4-methylindazole
CID 165121236
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole
CID 175828652
4-bromo-1-(oxan-3-ylmethyl)pyrazol-3-amine
CID 165473968
2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione
CID 165468323
5-bromo-6-cyclobutyloxy-2-(oxolan-3-ylmethyl)pyrazolo[3,4-b]pyridine
CID 155444094
1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoropropan-2-yl)-4-methylpyrazole
CID 175828684

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole (CID 174270852) is 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole is CC(F)[C@H](C)Oc1nn(CC2CC2)cc1Br.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole?
The InChIKey is RLBOPIMMSJBICF-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H16BrFN2O/c1-7(13)8(2)16-11-10(12)6-15(14-11)5-9-3-4-9/h6-9H,3-5H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole?
4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole has a molecular weight of 291.16 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole is sourced from PubChem (CID 174270852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).