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

C19H18F3N5 — CID 174085156

IUPAC1,1,1-trifluoro-4-imino-3-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CC(C)CC2
InChIInChI=1S/C19H18F3N5/c1-9-2-3-10-11(6-9)17(12(7-23)18(24)19(20,21)22)26-15-5-4-14-13(16(10)15)8-25-27-14/h4-5,7-9,23H,2-3,6,24H2,1H3,(H,25,27)/b18-12?,23-7+
InChIKeyAMQBSQHTYXQPPM-PMHPTDQISA-N
MW373.38 g/mol
LogP4.12
Rot. Bonds2

About 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

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 (PubChem CID 174085156) 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-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-3-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
PubChem CID174085156
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name1,1,1-trifluoro-4-imino-3-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CC(C)CC2
InChIInChI=1S/C19H18F3N5/c1-9-2-3-10-11(6-9)17(12(7-23)18(24)19(20,21)22)26-15-5-4-14-13(16(10)15)8-25-27-14/h4-5,7-9,23H,2-3,6,24H2,1H3,(H,25,27)/b18-12?,23-7+
InChIKeyAMQBSQHTYXQPPM-PMHPTDQISA-N
XLogP4.12
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
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
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
2-hydrazinylidene-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethanimine
CID 174085163
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
2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 174084931
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843
N-(4,6-dimethylpyrimidin-2-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
CID 155151708
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;2-methoxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)phenol;4-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)phenol
CID 163460468
4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine
CID 174084936
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrazole-5-carboxamide
CID 155151663

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CC(C)CC2.
What is the InChIKey of 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?
The InChIKey is AMQBSQHTYXQPPM-PMHPTDQISA-N. The full InChI is InChI=1S/C19H18F3N5/c1-9-2-3-10-11(6-9)17(12(7-23)18(24)19(20,21)22)26-15-5-4-14-13(16(10)15)8-25-27-14/h4-5,7-9,23H,2-3,6,24H2,1H3,(H,25,27)/b18-12?,23-7+.
What are the key properties of 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?
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 has a molecular weight of 373.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174085156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).