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

C12H17BrN2O2 — CID 115804474

IUPAC(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)C1OCCC1C
InChIInChI=1S/C12H17BrN2O2/c1-3-5-15-10(9(13)7-14-15)11(16)12-8(2)4-6-17-12/h7-8,12H,3-6H2,1-2H3
InChIKeyKTCNVXWTDRJTCN-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.66
Rot. Bonds4

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

(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone (PubChem CID 115804474) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
PubChem CID115804474
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)C1OCCC1C
InChIInChI=1S/C12H17BrN2O2/c1-3-5-15-10(9(13)7-14-15)11(16)12-8(2)4-6-17-12/h7-8,12H,3-6H2,1-2H3
InChIKeyKTCNVXWTDRJTCN-UHFFFAOYSA-N
XLogP2.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
CID 115804718
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
(4-bromo-1-propylpyrazol-5-yl)-morpholin-3-ylmethanone
CID 114669501
1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone
CID 114642345
(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone
CID 114640603
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propylmorpholin-2-yl)methanone
CID 114641476
(3-methyloxolan-2-yl)-(1-propylimidazol-2-yl)methanone
CID 114972690
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114668135
(5-bromo-3-methyltriazol-4-yl)-(3-methyloxolan-2-yl)methanone
CID 106464373
1-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 114641102
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543833
[(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methyl]hydrazine
CID 105336709

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone?
The IUPAC name of (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone (CID 115804474) is (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone.
What is the SMILES notation for (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone?
The canonical SMILES for (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone is CCCn1ncc(Br)c1C(=O)C1OCCC1C.
What is the InChIKey of (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone?
The InChIKey is KTCNVXWTDRJTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-5-15-10(9(13)7-14-15)11(16)12-8(2)4-6-17-12/h7-8,12H,3-6H2,1-2H3.
What are the key properties of (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone?
(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone has a molecular weight of 301.18 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone is sourced from PubChem (CID 115804474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).