[4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate

C24H22N4O2 — CID 70691970

IUPAC[4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate
SMILESO=C(Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCCCC1
InChIInChI=1S/C24H22N4O2/c29-24(27-13-5-2-6-14-27)30-20-9-10-22-21(11-12-25-23(22)15-20)18-16-26-28(17-18)19-7-3-1-4-8-19/h1,3-4,7-12,15-17H,2,5-6,13-14H2
InChIKeyOEHWMLFYAYEXSV-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.07
Rot. Bonds3

About [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate

[4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate (PubChem CID 70691970) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate
PubChem CID70691970
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name[4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate
SMILESO=C(Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCCCC1
InChIInChI=1S/C24H22N4O2/c29-24(27-13-5-2-6-14-27)30-20-9-10-22-21(11-12-25-23(22)15-20)18-16-26-28(17-18)19-7-3-1-4-8-19/h1,3-4,7-12,15-17H,2,5-6,13-14H2
InChIKeyOEHWMLFYAYEXSV-UHFFFAOYSA-N
XLogP5.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate?
The IUPAC name of [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate (CID 70691970) is [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate.
What is the SMILES notation for [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate?
The canonical SMILES for [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate is O=C(Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCCCC1.
What is the InChIKey of [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate?
The InChIKey is OEHWMLFYAYEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c29-24(27-13-5-2-6-14-27)30-20-9-10-22-21(11-12-25-23(22)15-20)18-16-26-28(17-18)19-7-3-1-4-8-19/h1,3-4,7-12,15-17H,2,5-6,13-14H2.
What are the key properties of [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate?
[4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-phenylpyrazol-4-yl)quinolin-7-yl] piperidine-1-carboxylate is sourced from PubChem (CID 70691970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).