6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine

C31H24ClN5O — CID 118272556

IUPAC6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(-c3ccnc(C)n3)c12
InChIInChI=1S/C31H24ClN5O/c1-21-33-19-18-25(34-21)29-28-26(20-27(32)35-29)37(36-30(28)38-2)31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,1-2H3
InChIKeyPCIWSQIXECYXEI-UHFFFAOYSA-N
MW518.02 g/mol
LogP6.70
Rot. Bonds6

About 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine

6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 118272556) has the molecular formula C31H24ClN5O and a molecular weight of 518.02 g/mol. Its IUPAC name is 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID118272556
Molecular FormulaC31H24ClN5O
Molecular Weight518.02 g/mol
Exact Mass517.17
IUPAC Name6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(-c3ccnc(C)n3)c12
InChIInChI=1S/C31H24ClN5O/c1-21-33-19-18-25(34-21)29-28-26(20-27(32)35-29)37(36-30(28)38-2)31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,1-2H3
InChIKeyPCIWSQIXECYXEI-UHFFFAOYSA-N
XLogP6.70
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-methoxy-4-(1-methylpyrazol-3-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272363
tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid
CID 118365008
3-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)-1,3,4-oxadiazol-2-one
CID 118272454
6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 161431757
benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid
CID 118365106
4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine
CID 118371766
1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118271830
2-chloro-6-methoxy-9-tritylpurine
CID 156762480
4-(3,5-diphenylphenyl)-2-methylpyrimidine
CID 129265272
6-chloro-N-methyl-1-tritylpyrazolo[4,3-c]pyridin-3-amine
CID 118272406
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
4-[6-[4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 66825310

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine (CID 118272556) is 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine is COc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(-c3ccnc(C)n3)c12.
What is the InChIKey of 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is PCIWSQIXECYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5O/c1-21-33-19-18-25(34-21)29-28-26(20-27(32)35-29)37(36-30(28)38-2)31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,1-2H3.
What are the key properties of 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine?
6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 518.02 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 118272556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).