4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile

C15H17BrN6O — CID 121279653

IUPAC4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C#N)n3)C2)n[nH]1
InChIInChI=1S/C15H17BrN6O/c1-9(2)12-5-13(19-18-12)15(23)21-4-3-10(7-21)22-8-11(16)14(6-17)20-22/h5,8-10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyAOLCXPRXMXDDTE-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.45
Rot. Bonds3

About 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile

4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile (PubChem CID 121279653) has the molecular formula C15H17BrN6O and a molecular weight of 377.25 g/mol. Its IUPAC name is 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile
PubChem CID121279653
Molecular FormulaC15H17BrN6O
Molecular Weight377.25 g/mol
Exact Mass376.06
IUPAC Name4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C#N)n3)C2)n[nH]1
InChIInChI=1S/C15H17BrN6O/c1-9(2)12-5-13(19-18-12)15(23)21-4-3-10(7-21)22-8-11(16)14(6-17)20-22/h5,8-10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyAOLCXPRXMXDDTE-UHFFFAOYSA-N
XLogP2.45
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile (CID 121279653) is 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile is CC(C)c1cc(C(=O)N2CCC(n3cc(Br)c(C#N)n3)C2)n[nH]1.
What is the InChIKey of 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile?
The InChIKey is AOLCXPRXMXDDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O/c1-9(2)12-5-13(19-18-12)15(23)21-4-3-10(7-21)22-8-11(16)14(6-17)20-22/h5,8-10H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile?
4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile has a molecular weight of 377.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 121279653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).