(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone

C13H18BrN3O2 — CID 47426714

IUPAC(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2n[nH]c(C3CC3)c2Br)CC(C)O1
InChIInChI=1S/C13H18BrN3O2/c1-7-5-17(6-8(2)19-7)13(18)12-10(14)11(15-16-12)9-3-4-9/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyPCMSXTYLNOIBHX-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.30
Rot. Bonds2

About (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone

(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 47426714) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID47426714
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2n[nH]c(C3CC3)c2Br)CC(C)O1
InChIInChI=1S/C13H18BrN3O2/c1-7-5-17(6-8(2)19-7)13(18)12-10(14)11(15-16-12)9-3-4-9/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyPCMSXTYLNOIBHX-UHFFFAOYSA-N
XLogP2.30
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone (CID 47426714) is (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2n[nH]c(C3CC3)c2Br)CC(C)O1.
What is the InChIKey of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is PCMSXTYLNOIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-7-5-17(6-8(2)19-7)13(18)12-10(14)11(15-16-12)9-3-4-9/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone?
(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 328.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 47426714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).