N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

C25H21ClN4O4 — CID 178186658

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C1NN(c3ccc(Cl)cc3)C(=O)C1CN2
InChIInChI=1S/C25H21ClN4O4/c26-16-3-5-17(6-4-16)30-25(32)19-12-27-20-7-2-15(10-18(20)23(19)29-30)24(31)28-11-14-1-8-21-22(9-14)34-13-33-21/h1-10,19,23,27,29H,11-13H2,(H,28,31)
InChIKeyZPCJSTWOSNUHDD-UHFFFAOYSA-N
MW476.92 g/mol
LogP3.63
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (PubChem CID 178186658) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
PubChem CID178186658
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C1NN(c3ccc(Cl)cc3)C(=O)C1CN2
InChIInChI=1S/C25H21ClN4O4/c26-16-3-5-17(6-4-16)30-25(32)19-12-27-20-7-2-15(10-18(20)23(19)29-30)24(31)28-11-14-1-8-21-22(9-14)34-13-33-21/h1-10,19,23,27,29H,11-13H2,(H,28,31)
InChIKeyZPCJSTWOSNUHDD-UHFFFAOYSA-N
XLogP3.63
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (CID 178186658) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)C1NN(c3ccc(Cl)cc3)C(=O)C1CN2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The InChIKey is ZPCJSTWOSNUHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c26-16-3-5-17(6-4-16)30-25(32)19-12-27-20-7-2-15(10-18(20)23(19)29-30)24(31)28-11-14-1-8-21-22(9-14)34-13-33-21/h1-10,19,23,27,29H,11-13H2,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide has a molecular weight of 476.92 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is sourced from PubChem (CID 178186658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).