N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine

C13H16BrFN4 — CID 114657906

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine
SMILESCC(C)NC(c1ccc(F)cn1)c1c(Br)cnn1C
InChIInChI=1S/C13H16BrFN4/c1-8(2)18-12(11-5-4-9(15)6-16-11)13-10(14)7-17-19(13)3/h4-8,12,18H,1-3H3
InChIKeyCSSYISUAPHZPFY-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.80
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine

N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine (PubChem CID 114657906) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine
PubChem CID114657906
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine
SMILESCC(C)NC(c1ccc(F)cn1)c1c(Br)cnn1C
InChIInChI=1S/C13H16BrFN4/c1-8(2)18-12(11-5-4-9(15)6-16-11)13-10(14)7-17-19(13)3/h4-8,12,18H,1-3H3
InChIKeyCSSYISUAPHZPFY-UHFFFAOYSA-N
XLogP2.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine (CID 114657906) is N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine is CC(C)NC(c1ccc(F)cn1)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine?
The InChIKey is CSSYISUAPHZPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-8(2)18-12(11-5-4-9(15)6-16-11)13-10(14)7-17-19(13)3/h4-8,12,18H,1-3H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine has a molecular weight of 327.20 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(5-fluoro-2-pyridinyl)methyl]propan-2-amine is sourced from PubChem (CID 114657906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).