(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine

C9H14IN3 — CID 129369974

IUPAC(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine
SMILESIc1cnn(C[C@H]2CCCNC2)c1
InChIInChI=1S/C9H14IN3/c10-9-5-12-13(7-9)6-8-2-1-3-11-4-8/h5,7-8,11H,1-4,6H2/t8-/m0/s1
InChIKeyTYWRCLOFKHQJSD-QMMMGPOBSA-N
MW291.14 g/mol
LogP1.49
Rot. Bonds2

About (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine

(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine (PubChem CID 129369974) has the molecular formula C9H14IN3 and a molecular weight of 291.14 g/mol. Its IUPAC name is (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine
PubChem CID129369974
Molecular FormulaC9H14IN3
Molecular Weight291.14 g/mol
Exact Mass291.02
IUPAC Name(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine
SMILESIc1cnn(C[C@H]2CCCNC2)c1
InChIInChI=1S/C9H14IN3/c10-9-5-12-13(7-9)6-8-2-1-3-11-4-8/h5,7-8,11H,1-4,6H2/t8-/m0/s1
InChIKeyTYWRCLOFKHQJSD-QMMMGPOBSA-N
XLogP1.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.49
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

4-iodo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 165429519
3-[[4-(difluoromethyl)pyrazol-1-yl]methyl]piperidine
CID 84734904
(3S)-3-[(4-methoxypyrazol-1-yl)methyl]piperidine
CID 165430584
3-[[4-(2-fluoropropan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 84735734
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
CID 94408772
3-[[4-(furan-3-yl)pyrazol-1-yl]methyl]piperidine
CID 121214022
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole;hydrochloride
CID 165429520
4-phenyl-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 55113009
3-(tetrazol-1-ylmethyl)piperidine
CID 82512096
4-(1,1-difluoroethyl)-1-(pyrrolidin-3-ylmethyl)pyrazole
CID 84734901
3-[(4,5-diiodoimidazol-1-yl)methyl]piperidine
CID 130508481
bromomethylcyclopropane;1-(cyclopropylmethyl)-4-iodopyrazole;4-iodo-1H-pyrazole
CID 165078918

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine?
The IUPAC name of (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine (CID 129369974) is (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine.
What is the SMILES notation for (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine?
The canonical SMILES for (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine is Ic1cnn(C[C@H]2CCCNC2)c1.
What is the InChIKey of (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine?
The InChIKey is TYWRCLOFKHQJSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14IN3/c10-9-5-12-13(7-9)6-8-2-1-3-11-4-8/h5,7-8,11H,1-4,6H2/t8-/m0/s1.
What are the key properties of (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine?
(3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine has a molecular weight of 291.14 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-iodopyrazol-1-yl)methyl]piperidine is sourced from PubChem (CID 129369974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).