4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide

C36H29ClN6O2 — CID 91153957

IUPAC4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1OCc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(N)=O
InChIInChI=1S/C36H29ClN6O2/c1-24-34(25(2)42(41-24)31-19-18-26(21-38)32(37)20-31)45-23-27-22-40-43(33(27)35(39)44)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-20,22H,23H2,1-2H3,(H2,39,44)
InChIKeyFXUAZTMPTWZSSL-UHFFFAOYSA-N
MW613.12 g/mol
LogP6.73
Rot. Bonds9

About 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide

4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide (PubChem CID 91153957) has the molecular formula C36H29ClN6O2 and a molecular weight of 613.12 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide
PubChem CID91153957
Molecular FormulaC36H29ClN6O2
Molecular Weight613.12 g/mol
Exact Mass612.20
IUPAC Name4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1OCc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(N)=O
InChIInChI=1S/C36H29ClN6O2/c1-24-34(25(2)42(41-24)31-19-18-26(21-38)32(37)20-31)45-23-27-22-40-43(33(27)35(39)44)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-20,22H,23H2,1-2H3,(H2,39,44)
InChIKeyFXUAZTMPTWZSSL-UHFFFAOYSA-N
XLogP6.73
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide?
The IUPAC name of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide (CID 91153957) is 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1OCc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(N)=O.
What is the InChIKey of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide?
The InChIKey is FXUAZTMPTWZSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClN6O2/c1-24-34(25(2)42(41-24)31-19-18-26(21-38)32(37)20-31)45-23-27-22-40-43(33(27)35(39)44)36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-20,22H,23H2,1-2H3,(H2,39,44).
What are the key properties of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide?
4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide has a molecular weight of 613.12 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide is sourced from PubChem (CID 91153957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).