4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

C11H14BrFN4 — CID 67158192

IUPAC4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCNCC1
InChIInChI=1S/C11H14BrFN4/c1-17-9(10(12)8(7-14)16-17)6-11(13)2-4-15-5-3-11/h15H,2-6H2,1H3
InChIKeyCRQUTLMULUTCTN-UHFFFAOYSA-N
MW301.16 g/mol
LogP1.69
Rot. Bonds2

About 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 67158192) has the molecular formula C11H14BrFN4 and a molecular weight of 301.16 g/mol. Its IUPAC name is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID67158192
Molecular FormulaC11H14BrFN4
Molecular Weight301.16 g/mol
Exact Mass300.04
IUPAC Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCNCC1
InChIInChI=1S/C11H14BrFN4/c1-17-9(10(12)8(7-14)16-17)6-11(13)2-4-15-5-3-11/h15H,2-6H2,1H3
InChIKeyCRQUTLMULUTCTN-UHFFFAOYSA-N
XLogP1.69
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (CID 67158192) is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)c(Br)c1CC1(F)CCNCC1.
What is the InChIKey of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is CRQUTLMULUTCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN4/c1-17-9(10(12)8(7-14)16-17)6-11(13)2-4-15-5-3-11/h15H,2-6H2,1H3.
What are the key properties of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 301.16 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 67158192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).