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

C51H37F6N9O — CID 158944046

IUPAC2-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
SMILESNC(N)=Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H19F3N4O.C25H18F3N5/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;26-25(27,28)23-14-22(33(32-23)19-10-8-18(9-11-19)31-24(29)30)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,15,30H2,(H,31,34);1-14H,(H4,29,30,31)
InChIKeyJKPINEOXNCRAJS-UHFFFAOYSA-N
MW905.91 g/mol
LogP11.53
Rot. Bonds7

About 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

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 (PubChem CID 158944046) has the molecular formula C51H37F6N9O and a molecular weight of 905.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158944046
Molecular FormulaC51H37F6N9O
Molecular Weight905.91 g/mol
Exact Mass905.30
IUPAC Name2-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
SMILESNC(N)=Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H19F3N4O.C25H18F3N5/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;26-25(27,28)23-14-22(33(32-23)19-10-8-18(9-11-19)31-24(29)30)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,15,30H2,(H,31,34);1-14H,(H4,29,30,31)
InChIKeyJKPINEOXNCRAJS-UHFFFAOYSA-N
XLogP11.53
TPSA155.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.91
LogP ≤ 511.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-Amino-N-(4-(5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide
CID 10027278
3-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56660016
(2S)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
CID 56663472
2-amino-N-[4-[5-phenanthren-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide
CID 56663475
2-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]acetamide
CID 56673859
(2S)-2,6-diamino-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]hexanamide
CID 56663473
3-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]propanamide
CID 56666902
2-amino-3-phenyl-N-[4-[3-(trifluoromethyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]propanamide
CID 56670352
(2R)-2,6-diamino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexanamide
CID 56680500
3-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]anilino]propanamide
CID 56683826
1-[4-[3-(Trifluoromethyl)-5-(2-phenanthrenyl)-1H-pyrazole-1-yl]phenyl]urea
CID 85988543
AR-12 hydrochloride
CID 72942043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 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?
The InChIKey is JKPINEOXNCRAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O.C25H18F3N5/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22;26-25(27,28)23-14-22(33(32-23)19-10-8-18(9-11-19)31-24(29)30)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,15,30H2,(H,31,34);1-14H,(H4,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 905.91 g/mol, XLogP of 11.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).