4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid

C18H20N6O2 — CID 122033581

IUPAC4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cnn(Cc3nnc4n3CCCC4)c2)cc1
InChIInChI=1S/C18H20N6O2/c25-18(26)14-6-4-13(5-7-14)9-19-15-10-20-23(11-15)12-17-22-21-16-3-1-2-8-24(16)17/h4-7,10-11,19H,1-3,8-9,12H2,(H,25,26)
InChIKeyALIQCSLVDPTKJQ-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.17
Rot. Bonds6

About 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid

4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid (PubChem CID 122033581) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid
PubChem CID122033581
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cnn(Cc3nnc4n3CCCC4)c2)cc1
InChIInChI=1S/C18H20N6O2/c25-18(26)14-6-4-13(5-7-14)9-19-15-10-20-23(11-15)12-17-22-21-16-3-1-2-8-24(16)17/h4-7,10-11,19H,1-3,8-9,12H2,(H,25,26)
InChIKeyALIQCSLVDPTKJQ-UHFFFAOYSA-N
XLogP2.17
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 166219106
3-N,3-N-dimethyl-1-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]benzene-1,3-dicarboxamide
CID 136537089
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
4-methoxy-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 136537092
4-[[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]methyl]benzoic acid
CID 122032636
1-(4-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146081871
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride
CID 25248740
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
4-[[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122000917
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 99834112
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
4-[(carbamoylamino)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]benzamide
CID 119110798

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid (CID 122033581) is 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cnn(Cc3nnc4n3CCCC4)c2)cc1.
What is the InChIKey of 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid?
The InChIKey is ALIQCSLVDPTKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-18(26)14-6-4-13(5-7-14)9-19-15-10-20-23(11-15)12-17-22-21-16-3-1-2-8-24(16)17/h4-7,10-11,19H,1-3,8-9,12H2,(H,25,26).
What are the key properties of 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid?
4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid has a molecular weight of 352.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazol-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).