N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline

C77H61F9N10 — CID 158802628

IUPACN-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCN1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1.CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C29H25F3N4.C25H18F3N3.C23H18F3N3/c1-34-14-16-35(17-15-34)23-9-11-24(12-10-23)36-27(19-28(33-36)29(30,31)32)22-8-13-26-21(18-22)7-6-20-4-2-3-5-25(20)26;1-29-19-9-11-20(12-10-19)31-23(15-24(30-31)25(26,27)28)18-8-13-22-17(14-18)7-6-16-4-2-3-5-21(16)22;1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-14-22(23(24,25)26)28-29(21)20-12-10-19(27)11-13-20/h2-13,18-19H,14-17H2,1H3;2-15,29H,1H3;2-14H,27H2,1H3
InChIKeyITRISLIVCNWAMM-UHFFFAOYSA-N
MW1297.39 g/mol
LogP19.64
Rot. Bonds9

About N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline

N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 158802628) has the molecular formula C77H61F9N10 and a molecular weight of 1297.39 g/mol. Its IUPAC name is N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID158802628
Molecular FormulaC77H61F9N10
Molecular Weight1297.39 g/mol
Exact Mass1296.49
IUPAC NameN-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCN1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1.CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C29H25F3N4.C25H18F3N3.C23H18F3N3/c1-34-14-16-35(17-15-34)23-9-11-24(12-10-23)36-27(19-28(33-36)29(30,31)32)22-8-13-26-21(18-22)7-6-20-4-2-3-5-25(20)26;1-29-19-9-11-20(12-10-19)31-23(15-24(30-31)25(26,27)28)18-8-13-22-17(14-18)7-6-16-4-2-3-5-21(16)22;1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-14-22(23(24,25)26)28-29(21)20-12-10-19(27)11-13-20/h2-13,18-19H,14-17H2,1H3;2-15,29H,1H3;2-14H,27H2,1H3
InChIKeyITRISLIVCNWAMM-UHFFFAOYSA-N
XLogP19.64
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.39
LogP ≤ 519.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(Trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]piperazine
CID 56666903
5-(4-Cyclohexylphenyl)-3-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}aminomethyl-1-phenylpyrazole
CID 16038997
1-[4-[3-Phenanthren-2-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine
CID 57671268
N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 57671269
2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
CID 57957812
1-Methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine
CID 89532247
N-methyl-4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline;N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine
CID 157779332
2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
CID 158944046
2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide;2-amino-N'-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanimidamide
CID 159104496
N-methyl-4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline;N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;1-[4-[3-phenanthren-2-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine
CID 162060553
bis(2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide);hydrochloride
CID 162214910
N-[(Z)-1,3-bis(3-fluorophenyl)-3-iminoprop-1-enyl]-4-[10-[4-[3,5-bis(3-fluorophenyl)pyrazol-1-yl]phenyl]anthracen-9-yl]aniline
CID 163826518

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 158802628) is N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline is CN1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1.CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is ITRISLIVCNWAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4.C25H18F3N3.C23H18F3N3/c1-34-14-16-35(17-15-34)23-9-11-24(12-10-23)36-27(19-28(33-36)29(30,31)32)22-8-13-26-21(18-22)7-6-20-4-2-3-5-25(20)26;1-29-19-9-11-20(12-10-19)31-23(15-24(30-31)25(26,27)28)18-8-13-22-17(14-18)7-6-16-4-2-3-5-21(16)22;1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-14-22(23(24,25)26)28-29(21)20-12-10-19(27)11-13-20/h2-13,18-19H,14-17H2,1H3;2-15,29H,1H3;2-14H,27H2,1H3.
What are the key properties of N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 1297.39 g/mol, XLogP of 19.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 158802628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).