benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid

C35H30N4O4 — CID 118365106

IUPACbenzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(N(Cc3ccccc3)C(=O)O)nc(CO)c12
InChIInChI=1S/C35H30N4O4/c1-43-33-32-29(24-40)36-31(38(34(41)42)23-25-14-6-2-7-15-25)22-30(32)39(37-33)35(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,40H,23-24H2,1H3,(H,41,42)
InChIKeyDWYMZXJZMFBNQF-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.46
Rot. Bonds9

About benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid

benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid (PubChem CID 118365106) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid
PubChem CID118365106
Molecular FormulaC35H30N4O4
Molecular Weight570.65 g/mol
Exact Mass570.23
IUPAC Namebenzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(N(Cc3ccccc3)C(=O)O)nc(CO)c12
InChIInChI=1S/C35H30N4O4/c1-43-33-32-29(24-40)36-31(38(34(41)42)23-25-14-6-2-7-15-25)22-30(32)39(37-33)35(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,40H,23-24H2,1H3,(H,41,42)
InChIKeyDWYMZXJZMFBNQF-UHFFFAOYSA-N
XLogP6.46
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118271830
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-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272556
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
[4-(2-hydroxyethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294550
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine
CID 118371766
N-benzyl-2-methoxy-N-pyridin-2-ylacetamide
CID 798237
2-amino-N-benzyl-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 119032182
N-benzyl-N-(6-methoxyquinolin-8-yl)carbamate
CID 57353311
N-benzyl-6-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 55668766

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The IUPAC name of benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid (CID 118365106) is benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid.
What is the SMILES notation for benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The canonical SMILES for benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid is COc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(N(Cc3ccccc3)C(=O)O)nc(CO)c12.
What is the InChIKey of benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The InChIKey is DWYMZXJZMFBNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-43-33-32-29(24-40)36-31(38(34(41)42)23-25-14-6-2-7-15-25)22-30(32)39(37-33)35(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,40H,23-24H2,1H3,(H,41,42).
What are the key properties of benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid has a molecular weight of 570.65 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid is sourced from PubChem (CID 118365106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).