5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate

C29H28N10O4 — CID 87711291

IUPAC5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
SMILESCCc1nn(-c2ccccc2)c(N)c1C(=O)O.CCc1nn(-c2ccccc2)c(N)c1C(=O)On1nnc2cccnc21
InChIInChI=1S/C17H15N7O2.C12H13N3O2/c1-2-12-14(15(18)23(21-12)11-7-4-3-5-8-11)17(25)26-24-16-13(20-22-24)9-6-10-19-16;1-2-9-10(12(16)17)11(13)15(14-9)8-6-4-3-5-7-8/h3-10H,2,18H2,1H3;3-7H,2,13H2,1H3,(H,16,17)
InChIKeyPQQIIKCDPHPGQD-UHFFFAOYSA-N
MW580.61 g/mol
LogP3.14
Rot. Bonds7

About 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate

5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 87711291) has the molecular formula C29H28N10O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
PubChem CID87711291
Molecular FormulaC29H28N10O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Name5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
SMILESCCc1nn(-c2ccccc2)c(N)c1C(=O)O.CCc1nn(-c2ccccc2)c(N)c1C(=O)On1nnc2cccnc21
InChIInChI=1S/C17H15N7O2.C12H13N3O2/c1-2-12-14(15(18)23(21-12)11-7-4-3-5-8-11)17(25)26-24-16-13(20-22-24)9-6-10-19-16;1-2-9-10(12(16)17)11(13)15(14-9)8-6-4-3-5-7-8/h3-10H,2,18H2,1H3;3-7H,2,13H2,1H3,(H,16,17)
InChIKeyPQQIIKCDPHPGQD-UHFFFAOYSA-N
XLogP3.14
TPSA194.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate (CID 87711291) is 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate is CCc1nn(-c2ccccc2)c(N)c1C(=O)O.CCc1nn(-c2ccccc2)c(N)c1C(=O)On1nnc2cccnc21.
What is the InChIKey of 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is PQQIIKCDPHPGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2.C12H13N3O2/c1-2-12-14(15(18)23(21-12)11-7-4-3-5-8-11)17(25)26-24-16-13(20-22-24)9-6-10-19-16;1-2-9-10(12(16)17)11(13)15(14-9)8-6-4-3-5-7-8/h3-10H,2,18H2,1H3;3-7H,2,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate?
5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylic acid;triazolo[4,5-b]pyridin-3-yl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 87711291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).