4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole

C8H12BrN3 — CID 94408772

IUPAC4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
SMILESBrc1cnn(C[C@H]2CCNC2)c1
InChIInChI=1S/C8H12BrN3/c9-8-4-11-12(6-8)5-7-1-2-10-3-7/h4,6-7,10H,1-3,5H2/t7-/m0/s1
InChIKeyKPOZXCHKFFFNBW-ZETCQYMHSA-N
MW230.11 g/mol
LogP1.26
Rot. Bonds2

About 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole

4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole (PubChem CID 94408772) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
PubChem CID94408772
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
SMILESBrc1cnn(C[C@H]2CCNC2)c1
InChIInChI=1S/C8H12BrN3/c9-8-4-11-12(6-8)5-7-1-2-10-3-7/h4,6-7,10H,1-3,5H2/t7-/m0/s1
InChIKeyKPOZXCHKFFFNBW-ZETCQYMHSA-N
XLogP1.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole;hydrochloride
CID 165429520
4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 165429519
4-phenyl-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 55113009
(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine
CID 129369974
4-(1,1-difluoroethyl)-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 84734901
3-[[4-(difluoromethyl)pyrazol-1-yl]methyl]piperidine
CID 84734904
(3S)-3-[(4-methoxypyrazol-1-yl)methyl]piperidine
CID 165430584
1-(cyclopropylmethyl)-4-(pyrrolidin-3-ylmethoxy)pyrazole
CID 164576587
1-(azetidin-3-ylmethyl)-4-(4-bromophenyl)pyrazole
CID 84814984
3-[[4-(2-fluoropropan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 84735734
4-(4-bromopyrazol-1-yl)-1-(piperidin-3-ylmethyl)piperidine
CID 119931610
4-bromo-1-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl]pyrazole
CID 165429536

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
The IUPAC name of 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole (CID 94408772) is 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole is Brc1cnn(C[C@H]2CCNC2)c1.
What is the InChIKey of 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
The InChIKey is KPOZXCHKFFFNBW-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12BrN3/c9-8-4-11-12(6-8)5-7-1-2-10-3-7/h4,6-7,10H,1-3,5H2/t7-/m0/s1.
What are the key properties of 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole has a molecular weight of 230.11 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole is sourced from PubChem (CID 94408772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).