2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile

C24H25N5O4S — CID 170328271

IUPAC2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
SMILESCn1nc(C2=NO[C@H](c3ccccc3C#N)C2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2
InChIInChI=1S/C24H25N5O4S/c1-28-22-18(8-11-29(23(22)30)14-24(9-10-24)34(31,32)16-6-7-16)21(26-28)19-12-20(33-27-19)17-5-3-2-4-15(17)13-25/h2-5,16,20H,6-12,14H2,1H3/t20-/m0/s1
InChIKeyLXKQTRGJTKSFPN-FQEVSTJZSA-N
MW479.56 g/mol
LogP2.27
Rot. Bonds6

About 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile

2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile (PubChem CID 170328271) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
PubChem CID170328271
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
SMILESCn1nc(C2=NO[C@H](c3ccccc3C#N)C2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2
InChIInChI=1S/C24H25N5O4S/c1-28-22-18(8-11-29(23(22)30)14-24(9-10-24)34(31,32)16-6-7-16)21(26-28)19-12-20(33-27-19)17-5-3-2-4-15(17)13-25/h2-5,16,20H,6-12,14H2,1H3/t20-/m0/s1
InChIKeyLXKQTRGJTKSFPN-FQEVSTJZSA-N
XLogP2.27
TPSA117.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile with MolForge

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Related Compounds

6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-3-[(E)-hydroxyiminomethyl]-1-methyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one;(3Z)-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-N-hydroxy-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboximidoyl chloride;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbaldehyde;4-[3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile;ethyl 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 172942022
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile
CID 172917533
tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate
CID 166513943
N-[(4-cyanophenyl)methyl]-6-[[1-[1-(3-fluoroazetidin-1-yl)-2-methylpropan-2-yl]sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-1-oxopropan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 159216673
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-(2-cyanophenyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 107936794
2-(1-ethylpiperidin-4-yl)benzonitrile
CID 71091815
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile
CID 107936957
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
2-(2-cyanophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 107936802

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?
The IUPAC name of 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile (CID 170328271) is 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?
The canonical SMILES for 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile is Cn1nc(C2=NO[C@H](c3ccccc3C#N)C2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.
What is the InChIKey of 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?
The InChIKey is LXKQTRGJTKSFPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-28-22-18(8-11-29(23(22)30)14-24(9-10-24)34(31,32)16-6-7-16)21(26-28)19-12-20(33-27-19)17-5-3-2-4-15(17)13-25/h2-5,16,20H,6-12,14H2,1H3/t20-/m0/s1.
What are the key properties of 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?
2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 479.56 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 170328271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).