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

C22H17ClF3N7O — CID 135169524

IUPACN-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN/C=C\N(N)c1ccc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17ClF3N7O/c23-17-9-14(5-6-18(17)32(28)8-7-27)31-21(34)16-11-30-33(20(16)22(24,25)26)19-12-29-10-13-3-1-2-4-15(13)19/h1-12H,27-28H2,(H,31,34)/b8-7-
InChIKeyDNNBYPSZNNGJEA-FPLPWBNLSA-N
MW487.87 g/mol
LogP4.45
Rot. Bonds5

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

N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135169524) 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-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135169524
Molecular FormulaC22H17ClF3N7O
Molecular Weight487.87 g/mol
Exact Mass487.11
IUPAC NameN-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN/C=C\N(N)c1ccc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17ClF3N7O/c23-17-9-14(5-6-18(17)32(28)8-7-27)31-21(34)16-11-30-33(20(16)22(24,25)26)19-12-29-10-13-3-1-2-4-15(13)19/h1-12H,27-28H2,(H,31,34)/b8-7-
InChIKeyDNNBYPSZNNGJEA-FPLPWBNLSA-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-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169974
N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610070
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134610247
N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610112
methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134609781
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(6-methylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;ethane
CID 142388048
N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879745
N-[3-chloro-4-(triazol-1-yl)phenyl]-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609939
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822481
N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134093988
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135169524) is N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N/C=C\N(N)c1ccc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DNNBYPSZNNGJEA-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H17ClF3N7O/c23-17-9-14(5-6-18(17)32(28)8-7-27)31-21(34)16-11-30-33(20(16)22(24,25)26)19-12-29-10-13-3-1-2-4-15(13)19/h1-12H,27-28H2,(H,31,34)/b8-7-.
What are the key properties of N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-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-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135169524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).