1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide

C20H23ClN4O3 — CID 154875707

IUPAC1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)CCl)ccc1=O
InChIInChI=1S/C20H23ClN4O3/c1-2-3-10-25-18(27)9-8-15(24-25)20(28)22-16-11-13-6-4-5-7-14(13)19(16)23-17(26)12-21/h4-9,16,19H,2-3,10-12H2,1H3,(H,22,28)(H,23,26)/t16-,19-/m1/s1
InChIKeyMIXDWMXBRFVMDJ-VQIMIIECSA-N
MW402.88 g/mol
LogP1.79
Rot. Bonds7

About 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 154875707) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide
PubChem CID154875707
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)CCl)ccc1=O
InChIInChI=1S/C20H23ClN4O3/c1-2-3-10-25-18(27)9-8-15(24-25)20(28)22-16-11-13-6-4-5-7-14(13)19(16)23-17(26)12-21/h4-9,16,19H,2-3,10-12H2,1H3,(H,22,28)(H,23,26)/t16-,19-/m1/s1
InChIKeyMIXDWMXBRFVMDJ-VQIMIIECSA-N
XLogP1.79
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide (CID 154875707) is 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)CCl)ccc1=O.
What is the InChIKey of 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide?
The InChIKey is MIXDWMXBRFVMDJ-VQIMIIECSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-2-3-10-25-18(27)9-8-15(24-25)20(28)22-16-11-13-6-4-5-7-14(13)19(16)23-17(26)12-21/h4-9,16,19H,2-3,10-12H2,1H3,(H,22,28)(H,23,26)/t16-,19-/m1/s1.
What are the key properties of 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 154875707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).