1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid

C34H28F6N8O3 — CID 163484198

IUPAC1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
SMILESNc1ccn(Cc2ccncc2)n1.O=C(Nc1ccn(Cc2ccncc2)n1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O.C9H10N4.C8H5F3O2/c18-17(19,20)14-4-2-1-3-13(14)16(25)22-15-7-10-24(23-15)11-12-5-8-21-9-6-12;10-9-3-6-13(12-9)7-8-1-4-11-5-2-8;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-10H,11H2,(H,22,23,25);1-6H,7H2,(H2,10,12);1-4H,(H,12,13)
InChIKeyCHDMGOGEJRBXSG-UHFFFAOYSA-N
MW710.64 g/mol
LogP6.91
Rot. Bonds7

About 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid

1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid (PubChem CID 163484198) has the molecular formula C34H28F6N8O3 and a molecular weight of 710.64 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
PubChem CID163484198
Molecular FormulaC34H28F6N8O3
Molecular Weight710.64 g/mol
Exact Mass710.22
IUPAC Name1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
SMILESNc1ccn(Cc2ccncc2)n1.O=C(Nc1ccn(Cc2ccncc2)n1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F3N4O.C9H10N4.C8H5F3O2/c18-17(19,20)14-4-2-1-3-13(14)16(25)22-15-7-10-24(23-15)11-12-5-8-21-9-6-12;10-9-3-6-13(12-9)7-8-1-4-11-5-2-8;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-10H,11H2,(H,22,23,25);1-6H,7H2,(H2,10,12);1-4H,(H,12,13)
InChIKeyCHDMGOGEJRBXSG-UHFFFAOYSA-N
XLogP6.91
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.64
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-hydroxyphenyl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
CID 57861370
3-(4-hydroxyphenyl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
CID 57861399
3-[3-[[6-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
CID 57861432
4-[3-[[6-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
CID 57861522
2-[3-[[6-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoic acid
CID 57861571
Methyl 3-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]benzoate
CID 57861684
3-(2-hydroxyphenyl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
CID 57861696
4-[(3-{[(2,6-Difluorophenyl)carbonyl]amino}-1H-pyrazol-1-yl)methyl]-3-(trifluoromethyl)benzoic acid
CID 59547946
4-[3-[Pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
CID 90874003
2-[3-[Pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
CID 90985069
3-[3-[Pyridazin-3-yl-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]carbamoyl]phenyl]benzoic acid
CID 91182083
4-[3-[2-[[6-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]amino]acetyl]phenyl]benzoic acid
CID 143484239

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
The IUPAC name of 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid (CID 163484198) is 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid is Nc1ccn(Cc2ccncc2)n1.O=C(Nc1ccn(Cc2ccncc2)n1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
The InChIKey is CHDMGOGEJRBXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O.C9H10N4.C8H5F3O2/c18-17(19,20)14-4-2-1-3-13(14)16(25)22-15-7-10-24(23-15)11-12-5-8-21-9-6-12;10-9-3-6-13(12-9)7-8-1-4-11-5-2-8;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-10H,11H2,(H,22,23,25);1-6H,7H2,(H2,10,12);1-4H,(H,12,13).
What are the key properties of 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid has a molecular weight of 710.64 g/mol, XLogP of 6.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)pyrazol-3-amine;N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 163484198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).