4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine

C13H19IN4O — CID 141327885

IUPAC4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine
SMILESCC(C)n1cc(CC2(N=C=O)CCNCC2)c(I)n1
InChIInChI=1S/C13H19IN4O/c1-10(2)18-8-11(12(14)17-18)7-13(16-9-19)3-5-15-6-4-13/h8,10,15H,3-7H2,1-2H3
InChIKeyGIRBDARJKDHUBG-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.07
Rot. Bonds4

About 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine

4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine (PubChem CID 141327885) has the molecular formula C13H19IN4O and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine.

Molecular Properties

Compound Name4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine
PubChem CID141327885
Molecular FormulaC13H19IN4O
Molecular Weight374.23 g/mol
Exact Mass374.06
IUPAC Name4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine
SMILESCC(C)n1cc(CC2(N=C=O)CCNCC2)c(I)n1
InChIInChI=1S/C13H19IN4O/c1-10(2)18-8-11(12(14)17-18)7-13(16-9-19)3-5-15-6-4-13/h8,10,15H,3-7H2,1-2H3
InChIKeyGIRBDARJKDHUBG-UHFFFAOYSA-N
XLogP2.07
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-1H-pyrazol-4-yl)piperidine
CID 63085164
4-(1-ethyl-1H-pyrazol-4-yl)piperidine
CID 50987960
3-(1-methyl-1H-pyrazol-4-yl)piperidine
CID 62405677
{[1-ethyl-2-(1-methyl-1H-pyrazol-4-yl)piperidin-3-yl]methyl}(methyl)amine
CID 64067740
4-(1-methyl-1H-pyrazol-4-yl)piperidine hydrochloride
CID 91647506
4-(1-methyl-1H-pyrazol-4-yl)piperidine
CID 50988986
3-Fluoro-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidine
CID 70847466
(2R,5S)-5-[1-(2,2-difluoropropyl)pyrazol-4-yl]-2-methylpiperidine
CID 145069957
2-(1-Propylpyrazol-4-yl)-3-(trifluoromethyl)piperidine
CID 64459478
2-(1-Ethylpyrazol-4-yl)-3-(trifluoromethyl)piperidine
CID 64460487
1-(1-Methylpyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-amine
CID 65534396
2-(1-Propylpyrazol-4-yl)-4-(trifluoromethyl)piperidine
CID 66328331

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine?
The IUPAC name of 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine (CID 141327885) is 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine.
What is the SMILES notation for 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine?
The canonical SMILES for 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine is CC(C)n1cc(CC2(N=C=O)CCNCC2)c(I)n1.
What is the InChIKey of 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine?
The InChIKey is GIRBDARJKDHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O/c1-10(2)18-8-11(12(14)17-18)7-13(16-9-19)3-5-15-6-4-13/h8,10,15H,3-7H2,1-2H3.
What are the key properties of 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine?
4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine has a molecular weight of 374.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodo-1-propan-2-ylpyrazol-4-yl)methyl]-4-isocyanatopiperidine is sourced from PubChem (CID 141327885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).