N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H17ClF3N7O — CID 135169974

IUPACN-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN/C=C\N(N)c1ccc(NC(=O)c2cnn(-c3cccc4ccncc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17ClF3N7O/c23-17-10-14(4-5-19(17)32(28)9-7-27)31-21(34)16-12-30-33(20(16)22(24,25)26)18-3-1-2-13-6-8-29-11-15(13)18/h1-12H,27-28H2,(H,31,34)/b9-7-
InChIKeyGAODNNXXIPTGNY-CLFYSBASSA-N
MW487.87 g/mol
LogP4.45
Rot. Bonds5

About N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135169974) has the molecular formula C22H17ClF3N7O and a molecular weight of 487.87 g/mol. Its IUPAC name is N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135169974
Molecular FormulaC22H17ClF3N7O
Molecular Weight487.87 g/mol
Exact Mass487.11
IUPAC NameN-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN/C=C\N(N)c1ccc(NC(=O)c2cnn(-c3cccc4ccncc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17ClF3N7O/c23-17-10-14(4-5-19(17)32(28)9-7-27)31-21(34)16-12-30-33(20(16)22(24,25)26)18-3-1-2-13-6-8-29-11-15(13)18/h1-12H,27-28H2,(H,31,34)/b9-7-
InChIKeyGAODNNXXIPTGNY-CLFYSBASSA-N
XLogP4.45
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169524
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609939
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609941
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
N-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137277273
1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
CID 58866199
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822481
1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869
N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134093988
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135169974) is N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N/C=C\N(N)c1ccc(NC(=O)c2cnn(-c3cccc4ccncc34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GAODNNXXIPTGNY-CLFYSBASSA-N. The full InChI is InChI=1S/C22H17ClF3N7O/c23-17-10-14(4-5-19(17)32(28)9-7-27)31-21(34)16-12-30-33(20(16)22(24,25)26)18-3-1-2-13-6-8-29-11-15(13)18/h1-12H,27-28H2,(H,31,34)/b9-7-.
What are the key properties of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 487.87 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135169974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).