(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H16ClN3O3 — CID 135932982

IUPAC(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccccc2Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2N1
InChIInChI=1S/C20H16ClN3O3/c21-16-4-2-1-3-13(16)14-8-19(25)23-20-15(14)9-22-24(20)10-12-5-6-17-18(7-12)27-11-26-17/h1-7,9,14H,8,10-11H2,(H,23,25)/t14-/m1/s1
InChIKeyKEBCXTVZKDCCOS-CQSZACIVSA-N
MW381.82 g/mol
LogP3.79
Rot. Bonds3

About (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135932982) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135932982
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccccc2Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2N1
InChIInChI=1S/C20H16ClN3O3/c21-16-4-2-1-3-13(16)14-8-19(25)23-20-15(14)9-22-24(20)10-12-5-6-17-18(7-12)27-11-26-17/h1-7,9,14H,8,10-11H2,(H,23,25)/t14-/m1/s1
InChIKeyKEBCXTVZKDCCOS-CQSZACIVSA-N
XLogP3.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135932982) is (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@H](c2ccccc2Cl)c2cnn(Cc3ccc4c(c3)OCO4)c2N1.
What is the InChIKey of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is KEBCXTVZKDCCOS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-16-4-2-1-3-13(16)14-8-19(25)23-20-15(14)9-22-24(20)10-12-5-6-17-18(7-12)27-11-26-17/h1-7,9,14H,8,10-11H2,(H,23,25)/t14-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 381.82 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135932982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).