4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol

C26H20Cl2N8O2 — CID 159551802

IUPAC4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol
SMILESCn1cc(-c2cnc3ccc(Cl)nc3c2)c(C=O)n1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)c(CO)n1
InChIInChI=1S/C13H11ClN4O.C13H9ClN4O/c2*1-18-6-9(12(7-19)17-18)8-4-11-10(15-5-8)2-3-13(14)16-11/h2-6,19H,7H2,1H3;2-7H,1H3
InChIKeyMFMIHVBNRFAJRV-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.67
Rot. Bonds4

About 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol

4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol (PubChem CID 159551802) has the molecular formula C26H20Cl2N8O2 and a molecular weight of 547.41 g/mol. Its IUPAC name is 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol
PubChem CID159551802
Molecular FormulaC26H20Cl2N8O2
Molecular Weight547.41 g/mol
Exact Mass546.11
IUPAC Name4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol
SMILESCn1cc(-c2cnc3ccc(Cl)nc3c2)c(C=O)n1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)c(CO)n1
InChIInChI=1S/C13H11ClN4O.C13H9ClN4O/c2*1-18-6-9(12(7-19)17-18)8-4-11-10(15-5-8)2-3-13(14)16-11/h2-6,19H,7H2,1H3;2-7H,1H3
InChIKeyMFMIHVBNRFAJRV-UHFFFAOYSA-N
XLogP4.67
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol with MolForge

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Related Compounds

5-(6-Chloro-3-pyridinyl)-3-(2-methylphenyl)-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
CID 45380769
[5-(Chloromethyl)-2-pyridinyl]methanol;[5-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]-2-pyridinyl]methanol
CID 157792636
7-[3-(Bromomethyl)-1-methylpyrazol-4-yl]-2-chloro-1,5-naphthyridine;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol
CID 157801604
2-Chloro-7-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-1,5-naphthyridine;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol
CID 158365131
7-Chloro-5-(2-ethoxy-3-pyridinyl)-1-propan-2-ylpyrazolo[4,5-b]pyridine-3-carbaldehyde;[7-chloro-5-(2-ethoxy-3-pyridinyl)-1-propan-2-ylpyrazolo[4,5-b]pyridin-3-yl]methanol
CID 160419760
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
CID 165037120

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol?
The IUPAC name of 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol (CID 159551802) is 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol.
What is the SMILES notation for 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol?
The canonical SMILES for 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol is Cn1cc(-c2cnc3ccc(Cl)nc3c2)c(C=O)n1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)c(CO)n1.
What is the InChIKey of 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol?
The InChIKey is MFMIHVBNRFAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O.C13H9ClN4O/c2*1-18-6-9(12(7-19)17-18)8-4-11-10(15-5-8)2-3-13(14)16-11/h2-6,19H,7H2,1H3;2-7H,1H3.
What are the key properties of 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol?
4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol has a molecular weight of 547.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 159551802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).