4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline

C20H21Cl2N3O — CID 67527879

IUPAC4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N
InChIInChI=1S/C20H21Cl2N3O/c1-12(2)15-10-24-25(20-16(21)5-4-6-17(20)22)19(15)11-26-14-7-8-18(23)13(3)9-14/h4-10,12H,11,23H2,1-3H3
InChIKeyOLPGLFUYZNJIIF-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.77
Rot. Bonds5

About 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline

4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline (PubChem CID 67527879) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline.

Molecular Properties

Compound Name4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline
PubChem CID67527879
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N
InChIInChI=1S/C20H21Cl2N3O/c1-12(2)15-10-24-25(20-16(21)5-4-6-17(20)22)19(15)11-26-14-7-8-18(23)13(3)9-14/h4-10,12H,11,23H2,1-3H3
InChIKeyOLPGLFUYZNJIIF-UHFFFAOYSA-N
XLogP5.77
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ethanamine, 2-((4-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl)oxy)-N,N-dimethyl-, monohydrochloride
CID 3046933
{4-[4-Cyclopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-methyl-amine
CID 57443372
1-(2,6-Dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240406
(1R,2S)-1-(2-chlorophenyl)-1-(1-(4-fluorophenyl) 1H-indazol-5-yloxy)propan-2-amine
CID 59339806
2-[3-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-N,N-dimethylethanamine
CID 59632984
1-(2,6-Dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 71094388
1-(2,6-Dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 71094447
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-2-methylphenyl]carbamate
CID 139810976
1-(2,4-Dichlorophenyl)-5-[4-(3-fluoropropoxy)phenyl]-4-methylpyrazole
CID 141144467
5-[(3-Methylphenoxy)methyl]-4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141189686
1-(3-Chloro-4-fluorophenyl)-5-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazole
CID 142705284
1-(2-Chlorophenyl)-5-(2-fluorophenoxy)indazole
CID 154457197

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline?
The IUPAC name of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline (CID 67527879) is 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline.
What is the SMILES notation for 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline?
The canonical SMILES for 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N.
What is the InChIKey of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline?
The InChIKey is OLPGLFUYZNJIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c1-12(2)15-10-24-25(20-16(21)5-4-6-17(20)22)19(15)11-26-14-7-8-18(23)13(3)9-14/h4-10,12H,11,23H2,1-3H3.
What are the key properties of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline?
4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline has a molecular weight of 390.31 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylaniline is sourced from PubChem (CID 67527879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).