(1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate

C24H24N8O3 — CID 130329093

IUPAC(1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)N1Cc2ccc(NC(=O)/C=C/c3cnccc3-c3cn[nH]c3)cc2C1
InChIInChI=1S/C24H24N8O3/c1-24(2,15-29-31-25)35-23(34)32-13-17-3-5-20(9-18(17)14-32)30-22(33)6-4-16-10-26-8-7-21(16)19-11-27-28-12-19/h3-12H,13-15H2,1-2H3,(H,27,28)(H,30,33)/b6-4+
InChIKeyJXUIOLPDUBLZPE-GQCTYLIASA-N
MW472.51 g/mol
LogP4.66
Rot. Bonds7

About (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate

(1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130329093) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name(1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate
PubChem CID130329093
Molecular FormulaC24H24N8O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name(1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(CN=[N+]=[N-])OC(=O)N1Cc2ccc(NC(=O)/C=C/c3cnccc3-c3cn[nH]c3)cc2C1
InChIInChI=1S/C24H24N8O3/c1-24(2,15-29-31-25)35-23(34)32-13-17-3-5-20(9-18(17)14-32)30-22(33)6-4-16-10-26-8-7-21(16)19-11-27-28-12-19/h3-12H,13-15H2,1-2H3,(H,27,28)(H,30,33)/b6-4+
InChIKeyJXUIOLPDUBLZPE-GQCTYLIASA-N
XLogP4.66
TPSA148.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate (CID 130329093) is (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate is CC(C)(CN=[N+]=[N-])OC(=O)N1Cc2ccc(NC(=O)/C=C/c3cnccc3-c3cn[nH]c3)cc2C1.
What is the InChIKey of (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JXUIOLPDUBLZPE-GQCTYLIASA-N. The full InChI is InChI=1S/C24H24N8O3/c1-24(2,15-29-31-25)35-23(34)32-13-17-3-5-20(9-18(17)14-32)30-22(33)6-4-16-10-26-8-7-21(16)19-11-27-28-12-19/h3-12H,13-15H2,1-2H3,(H,27,28)(H,30,33)/b6-4+.
What are the key properties of (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate?
(1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-2-methylpropan-2-yl) 5-[[(E)-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130329093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).