1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

C19H17F3N6O2 — CID 167902395

IUPAC1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-n2cc(CNCc3ccc4n[nH]nc4c3)cn2)cc1
InChIInChI=1S/C17H16N6.C2HF3O2/c1-2-4-15(5-3-1)23-12-14(11-19-23)10-18-9-13-6-7-16-17(8-13)21-22-20-16;3-2(4,5)1(6)7/h1-8,11-12,18H,9-10H2,(H,20,21,22);(H,6,7)
InChIKeyMFFKKOHGRRVTAA-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.07
Rot. Bonds5

About 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167902395) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID167902395
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-n2cc(CNCc3ccc4n[nH]nc4c3)cn2)cc1
InChIInChI=1S/C17H16N6.C2HF3O2/c1-2-4-15(5-3-1)23-12-14(11-19-23)10-18-9-13-6-7-16-17(8-13)21-22-20-16;3-2(4,5)1(6)7/h1-8,11-12,18H,9-10H2,(H,20,21,22);(H,6,7)
InChIKeyMFFKKOHGRRVTAA-UHFFFAOYSA-N
XLogP3.07
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
1-(3-methylphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 28663771
N-[(1-phenylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 54896941
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64523664
2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
CID 122128328
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152786
4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
CID 84589243
2-N,6-N-bis[(1-phenylpyrazol-4-yl)methyl]pyridine-2,6-dicarboxamide
CID 39058604
2-(ethylamino)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 62835939
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
2,5-dichloro-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 42044485

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 167902395) is 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-n2cc(CNCc3ccc4n[nH]nc4c3)cn2)cc1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is MFFKKOHGRRVTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6.C2HF3O2/c1-2-4-15(5-3-1)23-12-14(11-19-23)10-18-9-13-6-7-16-17(8-13)21-22-20-16;3-2(4,5)1(6)7/h1-8,11-12,18H,9-10H2,(H,20,21,22);(H,6,7).
What are the key properties of 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 418.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167902395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).