cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H20N6O3 — CID 122066912

IUPACcis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(c2cncc3ncnn23)CC1
InChIInChI=1S/C16H20N6O3/c1-16(2)12(13(16)15(24)25)14(23)21-5-3-20(4-6-21)11-8-17-7-10-18-9-19-22(10)11/h7-9,12-13H,3-6H2,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyRJGUBWAYBWVPJH-OLZOCXBDSA-N
MW344.38 g/mol
LogP0.13
Rot. Bonds3

About cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122066912) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122066912
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(c2cncc3ncnn23)CC1
InChIInChI=1S/C16H20N6O3/c1-16(2)12(13(16)15(24)25)14(23)21-5-3-20(4-6-21)11-8-17-7-10-18-9-19-22(10)11/h7-9,12-13H,3-6H2,1-2H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyRJGUBWAYBWVPJH-OLZOCXBDSA-N
XLogP0.13
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 122066912) is cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCN(c2cncc3ncnn23)CC1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is RJGUBWAYBWVPJH-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-16(2)12(13(16)15(24)25)14(23)21-5-3-20(4-6-21)11-8-17-7-10-18-9-19-22(10)11/h7-9,12-13H,3-6H2,1-2H3,(H,24,25)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 344.38 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[4-([1,2,4]triazolo[1,5-a]pyrazin-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).