(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone

C12H17BrN2O2 — CID 115805405

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone
SMILESCC1OCCC1C(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C12H17BrN2O2/c1-7(2)15-11(10(13)6-14-15)12(16)9-4-5-17-8(9)3/h6-9H,4-5H2,1-3H3
InChIKeyNMCFYTIUJCMCSR-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.83
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone (PubChem CID 115805405) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone
PubChem CID115805405
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone
SMILESCC1OCCC1C(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C12H17BrN2O2/c1-7(2)15-11(10(13)6-14-15)12(16)9-4-5-17-8(9)3/h6-9H,4-5H2,1-3H3
InChIKeyNMCFYTIUJCMCSR-UHFFFAOYSA-N
XLogP2.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
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azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
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[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methyl]hydrazine
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1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
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1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone
CID 115815281
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone (CID 115805405) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone is CC1OCCC1C(=O)c1c(Br)cnn1C(C)C.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone?
The InChIKey is NMCFYTIUJCMCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-7(2)15-11(10(13)6-14-15)12(16)9-4-5-17-8(9)3/h6-9H,4-5H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone is sourced from PubChem (CID 115805405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).