(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H20ClN5O4 — CID 135930877

IUPAC(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc(OC)c1OC
InChIInChI=1S/C20H20ClN5O4/c1-10-18-12(11-7-13(28-2)19(30-4)14(8-11)29-3)9-17(27)22-20(18)26(25-10)16-6-5-15(21)23-24-16/h5-8,12H,9H2,1-4H3,(H,22,27)/t12-/m0/s1
InChIKeyRQUPTNLJPPVGSN-LBPRGKRZSA-N
MW429.86 g/mol
LogP3.12
Rot. Bonds5

About (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135930877) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135930877
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc(OC)c1OC
InChIInChI=1S/C20H20ClN5O4/c1-10-18-12(11-7-13(28-2)19(30-4)14(8-11)29-3)9-17(27)22-20(18)26(25-10)16-6-5-15(21)23-24-16/h5-8,12H,9H2,1-4H3,(H,22,27)/t12-/m0/s1
InChIKeyRQUPTNLJPPVGSN-LBPRGKRZSA-N
XLogP3.12
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-1-(6-chloropyridazin-3-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930844
1-(6-chloropyridazin-3-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655040
(4R)-1-(6-chloropyridazin-3-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878821
1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654838
(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888141
1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655054
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(6-chloropyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655976
(4S)-1-(6-chloropyridazin-3-yl)-4-(3-methoxy-2-propan-2-yloxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135940609
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135882917
(4S)-1,3-dimethyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826258
(4S)-4-(3-bromo-4-fluorophenyl)-1-(6-chloropyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135953656
(4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135882725

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135930877) is (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc(OC)c1OC.
What is the InChIKey of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is RQUPTNLJPPVGSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-10-18-12(11-7-13(28-2)19(30-4)14(8-11)29-3)9-17(27)22-20(18)26(25-10)16-6-5-15(21)23-24-16/h5-8,12H,9H2,1-4H3,(H,22,27)/t12-/m0/s1.
What are the key properties of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 429.86 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135930877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).