4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole

C10H16BrN3 — CID 154575471

IUPAC4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
SMILESCC(C)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C10H16BrN3/c1-8(2)13-4-9(5-13)6-14-7-10(11)3-12-14/h3,7-9H,4-6H2,1-2H3
InChIKeyPPTSTQYTZUCKBY-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.99
Rot. Bonds3

About 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole

4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole (PubChem CID 154575471) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
PubChem CID154575471
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
SMILESCC(C)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C10H16BrN3/c1-8(2)13-4-9(5-13)6-14-7-10(11)3-12-14/h3,7-9H,4-6H2,1-2H3
InChIKeyPPTSTQYTZUCKBY-UHFFFAOYSA-N
XLogP1.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
CID 154576008
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 178121840
4-bromo-1-(oxiran-2-ylmethyl)pyrazole
CID 61034660
4-bromo-1-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl]pyrazole
CID 165429536
2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine
CID 154575486
5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
CID 165433104
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 94408772
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole;hydrochloride
CID 165429520
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
CID 154575553
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 146075040
4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
CID 154575757
3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile
CID 143190158

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole (CID 154575471) is 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole is CC(C)N1CC(Cn2cc(Br)cn2)C1.
What is the InChIKey of 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole?
The InChIKey is PPTSTQYTZUCKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c1-8(2)13-4-9(5-13)6-14-7-10(11)3-12-14/h3,7-9H,4-6H2,1-2H3.
What are the key properties of 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole?
4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole has a molecular weight of 258.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole is sourced from PubChem (CID 154575471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).