tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate

C15H22N4O3 — CID 87793595

IUPACtert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESC=CCO/N=C1\CN(C(=O)OC(C)(C)C)Cc2c1cnn2C
InChIInChI=1S/C15H22N4O3/c1-6-7-21-17-12-9-19(14(20)22-15(2,3)4)10-13-11(12)8-16-18(13)5/h6,8H,1,7,9-10H2,2-5H3/b17-12+
InChIKeyMPIMWJZJLCAWIH-SFQUDFHCSA-N
MW306.37 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 87793595) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID87793595
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nametert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESC=CCO/N=C1\CN(C(=O)OC(C)(C)C)Cc2c1cnn2C
InChIInChI=1S/C15H22N4O3/c1-6-7-21-17-12-9-19(14(20)22-15(2,3)4)10-13-11(12)8-16-18(13)5/h6,8H,1,7,9-10H2,2-5H3/b17-12+
InChIKeyMPIMWJZJLCAWIH-SFQUDFHCSA-N
XLogP2.08
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 87793595) is tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate is C=CCO/N=C1\CN(C(=O)OC(C)(C)C)Cc2c1cnn2C.
What is the InChIKey of tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is MPIMWJZJLCAWIH-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-6-7-21-17-12-9-19(14(20)22-15(2,3)4)10-13-11(12)8-16-18(13)5/h6,8H,1,7,9-10H2,2-5H3/b17-12+.
What are the key properties of tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 87793595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).