[3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C17H24BrN5O — CID 121279601

IUPAC[3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C(C)C)n3)C2)n[nH]1
InChIInChI=1S/C17H24BrN5O/c1-10(2)14-7-15(20-19-14)17(24)22-6-5-12(8-22)23-9-13(18)16(21-23)11(3)4/h7,9-12H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyDCRXVACKSSPPPU-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.70
Rot. Bonds4

About [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 121279601) has the molecular formula C17H24BrN5O and a molecular weight of 394.32 g/mol. Its IUPAC name is [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID121279601
Molecular FormulaC17H24BrN5O
Molecular Weight394.32 g/mol
Exact Mass393.12
IUPAC Name[3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C(C)C)n3)C2)n[nH]1
InChIInChI=1S/C17H24BrN5O/c1-10(2)14-7-15(20-19-14)17(24)22-6-5-12(8-22)23-9-13(18)16(21-23)11(3)4/h7,9-12H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyDCRXVACKSSPPPU-UHFFFAOYSA-N
XLogP3.70
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 121279601) is [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C(C)C)n3)C2)n[nH]1.
What is the InChIKey of [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is DCRXVACKSSPPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O/c1-10(2)14-7-15(20-19-14)17(24)22-6-5-12(8-22)23-9-13(18)16(21-23)11(3)4/h7,9-12H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 394.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 121279601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).