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

C15H18BrF2N5O — CID 121279651

IUPAC[3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C(F)F)n3)C2)n[nH]1
InChIInChI=1S/C15H18BrF2N5O/c1-8(2)11-5-12(20-19-11)15(24)22-4-3-9(6-22)23-7-10(16)13(21-23)14(17)18/h5,7-9,14H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyZDGORKSIJKXEFY-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.52
Rot. Bonds4

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

[3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 121279651) has the molecular formula C15H18BrF2N5O and a molecular weight of 402.24 g/mol. Its IUPAC name is [3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID121279651
Molecular FormulaC15H18BrF2N5O
Molecular Weight402.24 g/mol
Exact Mass401.07
IUPAC Name[3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C(F)F)n3)C2)n[nH]1
InChIInChI=1S/C15H18BrF2N5O/c1-8(2)11-5-12(20-19-11)15(24)22-4-3-9(6-22)23-7-10(16)13(21-23)14(17)18/h5,7-9,14H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyZDGORKSIJKXEFY-UHFFFAOYSA-N
XLogP3.52
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 121279710
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CID 132070185
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CID 121279436
US10022354, Example 113
CID 121279595
US10022354, Example 238
CID 121279601
US10022354, Example 234
CID 121279612
US10022354, Example 235
CID 121279628
US10022354, Example 112
CID 132070192
US10022354, Example 240
CID 121279653
US10022354, Example 233
CID 121279654
US10022354, Example 37
CID 121279685
US10022354, Example 162
CID 132070202

Frequently Asked Questions

What is the IUPAC name of [3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 121279651) is [3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-bromo-3-(difluoromethyl)pyrazol-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(F)F)n3)C2)n[nH]1.
What is the InChIKey of [3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is ZDGORKSIJKXEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2N5O/c1-8(2)11-5-12(20-19-11)15(24)22-4-3-9(6-22)23-7-10(16)13(21-23)14(17)18/h5,7-9,14H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of [3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 402.24 g/mol, XLogP of 3.52, 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-(difluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 121279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).