2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate

C42H35N5O3 — CID 146546740

IUPAC2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(OCCOC(N)=O)cc3)c2)n1
InChIInChI=1S/C42H35N5O3/c1-30-12-11-19-38(45-30)40-37(32-24-25-44-39(28-32)31-20-22-36(23-21-31)49-26-27-50-41(43)48)29-47(46-40)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-25,28-29H,26-27H2,1H3,(H2,43,48)
InChIKeyZQHCZQLKVILGGK-UHFFFAOYSA-N
MW657.77 g/mol
LogP8.30
Rot. Bonds11

About 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate

2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate (PubChem CID 146546740) has the molecular formula C42H35N5O3 and a molecular weight of 657.77 g/mol. Its IUPAC name is 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate.

Molecular Properties

Compound Name2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate
PubChem CID146546740
Molecular FormulaC42H35N5O3
Molecular Weight657.77 g/mol
Exact Mass657.27
IUPAC Name2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate
SMILESCc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(OCCOC(N)=O)cc3)c2)n1
InChIInChI=1S/C42H35N5O3/c1-30-12-11-19-38(45-30)40-37(32-24-25-44-39(28-32)31-20-22-36(23-21-31)49-26-27-50-41(43)48)29-47(46-40)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-25,28-29H,26-27H2,1H3,(H2,43,48)
InChIKeyZQHCZQLKVILGGK-UHFFFAOYSA-N
XLogP8.30
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]-2-pyridinyl]phenoxy]acetamide
CID 58585957
2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine
CID 139451628
2-methyl-6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
CID 142266365
2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine
CID 58612140
2-[[4-[4-fluoro-3-[1-(2-trityloxyethyl)imidazol-4-yl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 69350340
4-[4-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]aniline
CID 57438927
[2-[4-[1-benzyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(3-hydroxycyclobutyl)methanone
CID 176777112
(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone
CID 170783930
1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione
CID 153309710
2-(4-phenylmethoxyphenoxy)ethyl carbamate
CID 175203951
1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone
CID 11225518
5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 150003736

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate?
The IUPAC name of 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate (CID 146546740) is 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate.
What is the SMILES notation for 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate?
The canonical SMILES for 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate is Cc1cccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccnc(-c3ccc(OCCOC(N)=O)cc3)c2)n1.
What is the InChIKey of 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate?
The InChIKey is ZQHCZQLKVILGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N5O3/c1-30-12-11-19-38(45-30)40-37(32-24-25-44-39(28-32)31-20-22-36(23-21-31)49-26-27-50-41(43)48)29-47(46-40)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-25,28-29H,26-27H2,1H3,(H2,43,48).
What are the key properties of 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate?
2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate has a molecular weight of 657.77 g/mol, XLogP of 8.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate is sourced from PubChem (CID 146546740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).