1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine

C19H18F3N5 — CID 162609548

IUPAC1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3c(cnn3C)c2c2c1CCCC2
InChIInChI=1S/C19H18F3N5/c1-27-15-7-6-14-16(13(15)9-25-27)10-4-2-3-5-11(10)17(26-14)12(8-23)18(24)19(20,21)22/h6-9,23H,2-5,24H2,1H3/b18-12?,23-8+
InChIKeyNZJPIHTZWRDSTO-MZLAJNGISA-N
MW373.38 g/mol
LogP3.88
Rot. Bonds2

About 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine

1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine (PubChem CID 162609548) has the molecular formula C19H18F3N5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
PubChem CID162609548
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3c(cnn3C)c2c2c1CCCC2
InChIInChI=1S/C19H18F3N5/c1-27-15-7-6-14-16(13(15)9-25-27)10-4-2-3-5-11(10)17(26-14)12(8-23)18(24)19(20,21)22/h6-9,23H,2-5,24H2,1H3/b18-12?,23-8+
InChIKeyNZJPIHTZWRDSTO-MZLAJNGISA-N
XLogP3.88
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine
CID 174084881
4-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-9-methanimidoyl-2,3-dihydro-1H-cyclopenta[c]quinolin-8-amine
CID 174085157
1,1,1-trifluoro-4-imino-3-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
CID 174085156
5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine
CID 174116549
1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine
CID 174115700
6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine
CID 174085169
2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carbonitrile
CID 174085188
2-hydrazinylidene-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethanimine
CID 174085163
6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 174084884
4-imino-3-(8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridin-7-yl)but-2-en-2-amine
CID 174085117
cyclopentyl-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-3-yl]methanol
CID 166867789
4-bromo-1-methylindazole-5-carbaldehyde
CID 117109426

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine (CID 162609548) is 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine is [H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3c(cnn3C)c2c2c1CCCC2.
What is the InChIKey of 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine?
The InChIKey is NZJPIHTZWRDSTO-MZLAJNGISA-N. The full InChI is InChI=1S/C19H18F3N5/c1-27-15-7-6-14-16(13(15)9-25-27)10-4-2-3-5-11(10)17(26-14)12(8-23)18(24)19(20,21)22/h6-9,23H,2-5,24H2,1H3/b18-12?,23-8+.
What are the key properties of 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine?
1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine has a molecular weight of 373.38 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-3-(3-methyl-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine is sourced from PubChem (CID 162609548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).