1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C18H21N7O3 — CID 95229430

IUPAC1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1cc2nc(C(=O)N3CCC[C@H](Cn4cc(C(=O)O)nn4)C3)cc(C)n2n1
InChIInChI=1S/C18H21N7O3/c1-11-6-16-19-14(7-12(2)25(16)21-11)17(26)23-5-3-4-13(8-23)9-24-10-15(18(27)28)20-22-24/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyPYGFXLGRAZFMTP-ZDUSSCGKSA-N
MW383.41 g/mol
LogP1.19
Rot. Bonds4

About 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95229430) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95229430
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1cc2nc(C(=O)N3CCC[C@H](Cn4cc(C(=O)O)nn4)C3)cc(C)n2n1
InChIInChI=1S/C18H21N7O3/c1-11-6-16-19-14(7-12(2)25(16)21-11)17(26)23-5-3-4-13(8-23)9-24-10-15(18(27)28)20-22-24/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyPYGFXLGRAZFMTP-ZDUSSCGKSA-N
XLogP1.19
TPSA118.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95229430) is 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1cc2nc(C(=O)N3CCC[C@H](Cn4cc(C(=O)O)nn4)C3)cc(C)n2n1.
What is the InChIKey of 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is PYGFXLGRAZFMTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-11-6-16-19-14(7-12(2)25(16)21-11)17(26)23-5-3-4-13(8-23)9-24-10-15(18(27)28)20-22-24/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,27,28)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 383.41 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95229430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).