3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde

C20H22N6O — CID 139398865

IUPAC3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde
SMILESCn1cc(-c2ccc3c(c2)CCCN3c2n[nH]c3c2CN(C=O)CC3)cn1
InChIInChI=1S/C20H22N6O/c1-24-11-16(10-21-24)14-4-5-19-15(9-14)3-2-7-26(19)20-17-12-25(13-27)8-6-18(17)22-23-20/h4-5,9-11,13H,2-3,6-8,12H2,1H3,(H,22,23)
InChIKeyQHKIDVADPNMWRQ-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.41
Rot. Bonds3

About 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde

3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde (PubChem CID 139398865) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde
PubChem CID139398865
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde
SMILESCn1cc(-c2ccc3c(c2)CCCN3c2n[nH]c3c2CN(C=O)CC3)cn1
InChIInChI=1S/C20H22N6O/c1-24-11-16(10-21-24)14-4-5-19-15(9-14)3-2-7-26(19)20-17-12-25(13-27)8-6-18(17)22-23-20/h4-5,9-11,13H,2-3,6-8,12H2,1H3,(H,22,23)
InChIKeyQHKIDVADPNMWRQ-UHFFFAOYSA-N
XLogP2.41
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde?
The IUPAC name of 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde (CID 139398865) is 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde?
The canonical SMILES for 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde is Cn1cc(-c2ccc3c(c2)CCCN3c2n[nH]c3c2CN(C=O)CC3)cn1.
What is the InChIKey of 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde?
The InChIKey is QHKIDVADPNMWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-24-11-16(10-21-24)14-4-5-19-15(9-14)3-2-7-26(19)20-17-12-25(13-27)8-6-18(17)22-23-20/h4-5,9-11,13H,2-3,6-8,12H2,1H3,(H,22,23).
What are the key properties of 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde?
3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde has a molecular weight of 362.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde is sourced from PubChem (CID 139398865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).