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

C8H12IN3 — CID 165429519

IUPAC4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
SMILESIc1cnn(C[C@H]2CCNC2)c1
InChIInChI=1S/C8H12IN3/c9-8-4-11-12(6-8)5-7-1-2-10-3-7/h4,6-7,10H,1-3,5H2/t7-/m0/s1
InChIKeyACKMOTKTYWHNJZ-ZETCQYMHSA-N
MW277.11 g/mol
LogP1.10
Rot. Bonds2

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

4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole (PubChem CID 165429519) has the molecular formula C8H12IN3 and a molecular weight of 277.11 g/mol. Its IUPAC name is 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
PubChem CID165429519
Molecular FormulaC8H12IN3
Molecular Weight277.11 g/mol
Exact Mass277.01
IUPAC Name4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
SMILESIc1cnn(C[C@H]2CCNC2)c1
InChIInChI=1S/C8H12IN3/c9-8-4-11-12(6-8)5-7-1-2-10-3-7/h4,6-7,10H,1-3,5H2/t7-/m0/s1
InChIKeyACKMOTKTYWHNJZ-ZETCQYMHSA-N
XLogP1.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine
CID 129369974
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 94408772
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole;hydrochloride
CID 165429520
4-phenyl-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 55113009
4-(1,1-difluoroethyl)-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 84734901
1-(cyclopropylmethyl)-4-(pyrrolidin-3-ylmethoxy)pyrazole
CID 164576587
3-[[4-(difluoromethyl)pyrazol-1-yl]methyl]piperidine
CID 84734904
(3S)-3-[(4-methoxypyrazol-1-yl)methyl]piperidine
CID 165430584
1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole
CID 117125078
3-[[4-(2-fluoropropan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 84735734
bromomethylcyclopropane;1-(cyclopropylmethyl)-4-iodopyrazole;4-iodo-1H-pyrazole
CID 165078918
3-[[4-(furan-3-yl)pyrazol-1-yl]methyl]piperidine
CID 121214022

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
The IUPAC name of 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole (CID 165429519) is 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole.
What is the SMILES notation for 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
The canonical SMILES for 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole is Ic1cnn(C[C@H]2CCNC2)c1.
What is the InChIKey of 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
The InChIKey is ACKMOTKTYWHNJZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12IN3/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-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole?
4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole has a molecular weight of 277.11 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole is sourced from PubChem (CID 165429519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).