N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H19F3N6O3 — CID 166363539

IUPACN-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccnc(CNC(=O)c2cc(-c3ccccn3)n[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O.C2HF3O2/c1-23(2)13-6-8-18-12(9-13)11-20-17(24)16-10-15(21-22-16)14-5-3-4-7-19-14;3-2(4,5)1(6)7/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22);(H,6,7)
InChIKeyGRKQQLMLVIKYJO-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.50
Rot. Bonds5

About N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166363539) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166363539
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC NameN-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccnc(CNC(=O)c2cc(-c3ccccn3)n[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O.C2HF3O2/c1-23(2)13-6-8-18-12(9-13)11-20-17(24)16-10-15(21-22-16)14-5-3-4-7-19-14;3-2(4,5)1(6)7/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22);(H,6,7)
InChIKeyGRKQQLMLVIKYJO-UHFFFAOYSA-N
XLogP2.50
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 166363539) is N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccnc(CNC(=O)c2cc(-c3ccccn3)n[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GRKQQLMLVIKYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.C2HF3O2/c1-23(2)13-6-8-18-12(9-13)11-20-17(24)16-10-15(21-22-16)14-5-3-4-7-19-14;3-2(4,5)1(6)7/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22);(H,6,7).
What are the key properties of N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-2-pyridinyl]methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).