5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C26H27ClN4O4 — CID 26229652

IUPAC5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCOc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cc4c(cc2Cl)OCO4)C3)c1
InChIInChI=1S/C26H27ClN4O4/c1-33-19-4-2-3-16(9-19)12-31-22-7-8-30(13-17-10-23-24(11-21(17)27)35-15-34-23)14-20(22)25(29-31)26(32)28-18-5-6-18/h2-4,9-11,18H,5-8,12-15H2,1H3,(H,28,32)
InChIKeyIYKYMZGIFVNXSB-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.77
Rot. Bonds7

About 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 26229652) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID26229652
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCOc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cc4c(cc2Cl)OCO4)C3)c1
InChIInChI=1S/C26H27ClN4O4/c1-33-19-4-2-3-16(9-19)12-31-22-7-8-30(13-17-10-23-24(11-21(17)27)35-15-34-23)14-20(22)25(29-31)26(32)28-18-5-6-18/h2-4,9-11,18H,5-8,12-15H2,1H3,(H,28,32)
InChIKeyIYKYMZGIFVNXSB-UHFFFAOYSA-N
XLogP3.77
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 26229652) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cc4c(cc2Cl)OCO4)C3)c1.
What is the InChIKey of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is IYKYMZGIFVNXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-33-19-4-2-3-16(9-19)12-31-22-7-8-30(13-17-10-23-24(11-21(17)27)35-15-34-23)14-20(22)25(29-31)26(32)28-18-5-6-18/h2-4,9-11,18H,5-8,12-15H2,1H3,(H,28,32).
What are the key properties of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 26229652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).