4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline

C29H24ClF7N4 — CID 150207801

IUPAC4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cc(-c3ccc(N)cc3)c(Cl)cc2NC2CC2)cn1
InChIInChI=1S/C29H24ClF7N4/c1-15-9-19(27(31,28(32,33)34)29(35,36)37)10-16(2)26(15)41-14-18(13-39-41)23-11-22(17-3-5-20(38)6-4-17)24(30)12-25(23)40-21-7-8-21/h3-6,9-14,21,40H,7-8,38H2,1-2H3
InChIKeyFQVNKRFRCSQGSS-UHFFFAOYSA-N
MW596.98 g/mol
LogP8.92
Rot. Bonds6

About 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline

4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline (PubChem CID 150207801) has the molecular formula C29H24ClF7N4 and a molecular weight of 596.98 g/mol. Its IUPAC name is 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline
PubChem CID150207801
Molecular FormulaC29H24ClF7N4
Molecular Weight596.98 g/mol
Exact Mass596.16
IUPAC Name4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cc(-c3ccc(N)cc3)c(Cl)cc2NC2CC2)cn1
InChIInChI=1S/C29H24ClF7N4/c1-15-9-19(27(31,28(32,33)34)29(35,36)37)10-16(2)26(15)41-14-18(13-39-41)23-11-22(17-3-5-20(38)6-4-17)24(30)12-25(23)40-21-7-8-21/h3-6,9-14,21,40H,7-8,38H2,1-2H3
InChIKeyFQVNKRFRCSQGSS-UHFFFAOYSA-N
XLogP8.92
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
CID 118070130
2-chloro-N-cyclopropyl-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzamide
CID 118070127
2-chloro-N-cyclopropyl-5-[1-[2-methyl-4-(1,2,2,2-tetrafluoroethyl)-6-(trifluoromethyl)phenyl]pyrazol-4-yl]benzamide
CID 123354037
2,5-dichloro-N-cyclopropyl-4-methylaniline
CID 103439355
2-chloro-5-methyl-4-N-(4-methylcyclohexyl)benzene-1,4-diamine
CID 113334150
2-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid
CID 174825382
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1,2,4-triazole
CID 173038498
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 43714555
N-(2,5-dichloro-4-methylphenyl)-1-methylpiperidin-4-amine
CID 104726369
2-chloro-4-methyl-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64753624
2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)benzamide
CID 175736568
5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide
CID 178170864

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline?
The IUPAC name of 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline (CID 150207801) is 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline?
The canonical SMILES for 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cc(-c3ccc(N)cc3)c(Cl)cc2NC2CC2)cn1.
What is the InChIKey of 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline?
The InChIKey is FQVNKRFRCSQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF7N4/c1-15-9-19(27(31,28(32,33)34)29(35,36)37)10-16(2)26(15)41-14-18(13-39-41)23-11-22(17-3-5-20(38)6-4-17)24(30)12-25(23)40-21-7-8-21/h3-6,9-14,21,40H,7-8,38H2,1-2H3.
What are the key properties of 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline?
4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline has a molecular weight of 596.98 g/mol, XLogP of 8.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-5-chloro-N-cyclopropyl-2-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 150207801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).