4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

C29H29ClFN3O2 — CID 22285755

IUPAC4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3ccc(F)c(Cl)c3)c2C)cc1
InChIInChI=1S/C29H29ClFN3O2/c1-5-33(6-2)29(36)21-12-10-20(11-13-21)28(23-8-7-9-24(35)16-23)34-19(4)27(18(3)32-34)22-14-15-26(31)25(30)17-22/h7-17,28,35H,5-6H2,1-4H3
InChIKeyPXXNVESBPFCNBU-UHFFFAOYSA-N
MW506.02 g/mol
LogP6.78
Rot. Bonds7

About 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 22285755) has the molecular formula C29H29ClFN3O2 and a molecular weight of 506.02 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID22285755
Molecular FormulaC29H29ClFN3O2
Molecular Weight506.02 g/mol
Exact Mass505.19
IUPAC Name4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3ccc(F)c(Cl)c3)c2C)cc1
InChIInChI=1S/C29H29ClFN3O2/c1-5-33(6-2)29(36)21-12-10-20(11-13-21)28(23-8-7-9-24(35)16-23)34-19(4)27(18(3)32-34)22-14-15-26(31)25(30)17-22/h7-17,28,35H,5-6H2,1-4H3
InChIKeyPXXNVESBPFCNBU-UHFFFAOYSA-N
XLogP6.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (CID 22285755) is 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3ccc(F)c(Cl)c3)c2C)cc1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is PXXNVESBPFCNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2/c1-5-33(6-2)29(36)21-12-10-20(11-13-21)28(23-8-7-9-24(35)16-23)34-19(4)27(18(3)32-34)22-14-15-26(31)25(30)17-22/h7-17,28,35H,5-6H2,1-4H3.
What are the key properties of 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 506.02 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 22285755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).