tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid

C31H29ClN4O3 — CID 118365008

IUPACtert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(N(C(=O)O)C(C)(C)C)c12
InChIInChI=1S/C31H29ClN4O3/c1-30(2,3)35(29(37)38)27-26-24(20-25(32)33-27)36(34-28(26)39-4)31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,37,38)
InChIKeySRTLIEMJCNQKPE-UHFFFAOYSA-N
MW541.05 g/mol
LogP7.22
Rot. Bonds6

About tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid

tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid (PubChem CID 118365008) has the molecular formula C31H29ClN4O3 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid
PubChem CID118365008
Molecular FormulaC31H29ClN4O3
Molecular Weight541.05 g/mol
Exact Mass540.19
IUPAC Nametert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(N(C(=O)O)C(C)(C)C)c12
InChIInChI=1S/C31H29ClN4O3/c1-30(2,3)35(29(37)38)27-26-24(20-25(32)33-27)36(34-28(26)39-4)31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,37,38)
InChIKeySRTLIEMJCNQKPE-UHFFFAOYSA-N
XLogP7.22
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)-1,3,4-oxadiazol-2-one
CID 118272454
6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272556
benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid
CID 118365106
6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 161431757
6-chloro-3-(2-methoxyethoxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272494
1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118271830
tert-butyl-(6-chloroimidazo[1,2-b]pyridazin-2-yl)carbamic acid
CID 174214091
4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine
CID 118371766
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
3-methoxy-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984215
tert-butyl-[4-chloro-6-(2-methoxyphenyl)-2-pyridinyl]carbamic acid
CID 68955432

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid?
The IUPAC name of tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid (CID 118365008) is tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid.
What is the SMILES notation for tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid?
The canonical SMILES for tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid is COc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(N(C(=O)O)C(C)(C)C)c12.
What is the InChIKey of tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid?
The InChIKey is SRTLIEMJCNQKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3/c1-30(2,3)35(29(37)38)27-26-24(20-25(32)33-27)36(34-28(26)39-4)31(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,37,38).
What are the key properties of tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid?
tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid has a molecular weight of 541.05 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid is sourced from PubChem (CID 118365008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).