N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide

C22H19F3N6O3 — CID 166556880

IUPACN-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
SMILES[H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(C=O)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H]
InChIInChI=1S/C22H19F3N6O3/c1-30(11-26)20(27)15-9-28-31(2)18(15)13-4-3-5-14(8-13)21(34)29-17-7-12(10-32)6-16(19(17)33)22(23,24)25/h3-11,26-27,33H,1-2H3,(H,29,34)/b26-11+,27-20-
InChIKeyHJKRFEWMBTYHNM-KSQIFJNVSA-N
MW472.43 g/mol
LogP3.74
Rot. Bonds6

About N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide

N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide (PubChem CID 166556880) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
PubChem CID166556880
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC NameN-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
SMILES[H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(C=O)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H]
InChIInChI=1S/C22H19F3N6O3/c1-30(11-26)20(27)15-9-28-31(2)18(15)13-4-3-5-14(8-13)21(34)29-17-7-12(10-32)6-16(19(17)33)22(23,24)25/h3-11,26-27,33H,1-2H3,(H,29,34)/b26-11+,27-20-
InChIKeyHJKRFEWMBTYHNM-KSQIFJNVSA-N
XLogP3.74
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide (CID 166556880) is N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide is [H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(C=O)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H].
What is the InChIKey of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The InChIKey is HJKRFEWMBTYHNM-KSQIFJNVSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-30(11-26)20(27)15-9-28-31(2)18(15)13-4-3-5-14(8-13)21(34)29-17-7-12(10-32)6-16(19(17)33)22(23,24)25/h3-11,26-27,33H,1-2H3,(H,29,34)/b26-11+,27-20-.
What are the key properties of N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide has a molecular weight of 472.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-formyl-2-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 166556880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).