magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide

C26H27BrCl2MgN6O2 — CID 165080849

IUPACmagnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide
SMILESO=Cc1cnn(Cc2cccnc2Cl)c1.OC(c1cnn(Cc2cccnc2Cl)c1)C1CC1.[Br-].[CH-]1CC1.[Mg+2]
InChIInChI=1S/C13H14ClN3O.C10H8ClN3O.C3H5.BrH.Mg/c14-13-10(2-1-5-15-13)7-17-8-11(6-16-17)12(18)9-3-4-9;11-10-9(2-1-3-12-10)6-14-5-8(7-15)4-13-14;1-2-3-1;;/h1-2,5-6,8-9,12,18H,3-4,7H2;1-5,7H,6H2;1H,2-3H2;1H;/q;;-1;;+2/p-1
InChIKeyLBFXFTNFMGCRON-UHFFFAOYSA-M
MW630.66 g/mol
LogP1.82
Rot. Bonds7

About magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide

magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide (PubChem CID 165080849) has the molecular formula C26H27BrCl2MgN6O2 and a molecular weight of 630.66 g/mol. Its IUPAC name is magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide.

Molecular Properties

Compound Namemagnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide
PubChem CID165080849
Molecular FormulaC26H27BrCl2MgN6O2
Molecular Weight630.66 g/mol
Exact Mass628.06
IUPAC Namemagnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide
SMILESO=Cc1cnn(Cc2cccnc2Cl)c1.OC(c1cnn(Cc2cccnc2Cl)c1)C1CC1.[Br-].[CH-]1CC1.[Mg+2]
InChIInChI=1S/C13H14ClN3O.C10H8ClN3O.C3H5.BrH.Mg/c14-13-10(2-1-5-15-13)7-17-8-11(6-16-17)12(18)9-3-4-9;11-10-9(2-1-3-12-10)6-14-5-8(7-15)4-13-14;1-2-3-1;;/h1-2,5-6,8-9,12,18H,3-4,7H2;1-5,7H,6H2;1H,2-3H2;1H;/q;;-1;;+2/p-1
InChIKeyLBFXFTNFMGCRON-UHFFFAOYSA-M
XLogP1.82
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.66
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164950197
2-Chloro-3-[[4-(cyclopropylmethyl)pyrazol-1-yl]methyl]pyridine;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol
CID 164997630
2-Chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
CID 165044269
2-Chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
CID 165067590

Frequently Asked Questions

What is the IUPAC name of magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide?
The IUPAC name of magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide (CID 165080849) is magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide.
What is the SMILES notation for magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide?
The canonical SMILES for magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide is O=Cc1cnn(Cc2cccnc2Cl)c1.OC(c1cnn(Cc2cccnc2Cl)c1)C1CC1.[Br-].[CH-]1CC1.[Mg+2].
What is the InChIKey of magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide?
The InChIKey is LBFXFTNFMGCRON-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14ClN3O.C10H8ClN3O.C3H5.BrH.Mg/c14-13-10(2-1-5-15-13)7-17-8-11(6-16-17)12(18)9-3-4-9;11-10-9(2-1-3-12-10)6-14-5-8(7-15)4-13-14;1-2-3-1;;/h1-2,5-6,8-9,12,18H,3-4,7H2;1-5,7H,6H2;1H,2-3H2;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide?
magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide has a molecular weight of 630.66 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol;cyclopropane;bromide is sourced from PubChem (CID 165080849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).