5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid

C14H15N5O2 — CID 122057032

IUPAC5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid
SMILESC#CCn1ccc(CN(CC)c2cnc(C(=O)O)cn2)n1
InChIInChI=1S/C14H15N5O2/c1-3-6-19-7-5-11(17-19)10-18(4-2)13-9-15-12(8-16-13)14(20)21/h1,5,7-9H,4,6,10H2,2H3,(H,20,21)
InChIKeyIWQZIYRIXIEDNV-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.03
Rot. Bonds6

About 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid

5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid (PubChem CID 122057032) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid
PubChem CID122057032
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid
SMILESC#CCn1ccc(CN(CC)c2cnc(C(=O)O)cn2)n1
InChIInChI=1S/C14H15N5O2/c1-3-6-19-7-5-11(17-19)10-18(4-2)13-9-15-12(8-16-13)14(20)21/h1,5,7-9H,4,6,10H2,2H3,(H,20,21)
InChIKeyIWQZIYRIXIEDNV-UHFFFAOYSA-N
XLogP1.03
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[ethyl-(2-hydroxy-2-methylpropyl)amino]pyrazine-2-carboxylic acid
CID 107372485
4-[[[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020590
5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 122148609
[5-[benzyl(ethyl)amino]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 109274289
5-[ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrazine-2-carboxylic acid
CID 134708193
5-[carboxymethyl(propyl)amino]pyrazine-2-carboxylic acid
CID 122051553
N-benzyl-5-[benzyl(ethyl)amino]pyrazine-2-carboxamide
CID 109279650
5-[benzyl(ethyl)amino]-N-(2-tert-butylphenyl)pyrazine-2-carboxamide
CID 109282875
5-[2-(diethylamino)ethyl-(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 122054307
5-(diethylamino)-N-methyl-N-phenylpyrazine-2-carboxamide
CID 109286874
5-[benzyl(ethyl)amino]-N-[(2-chlorophenyl)methyl]pyrazine-2-carboxamide
CID 109281796
4-[6-(diethylamino)-3-pyridinyl]benzoic acid
CID 82123769

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid (CID 122057032) is 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid is C#CCn1ccc(CN(CC)c2cnc(C(=O)O)cn2)n1.
What is the InChIKey of 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is IWQZIYRIXIEDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-3-6-19-7-5-11(17-19)10-18(4-2)13-9-15-12(8-16-13)14(20)21/h1,5,7-9H,4,6,10H2,2H3,(H,20,21).
What are the key properties of 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid?
5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 285.31 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[(1-prop-2-ynylpyrazol-3-yl)methyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).