2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide

C22H21ClN4O4S — CID 134278941

IUPAC2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCn1ncc2c1C(NC(=O)c1ccccc1Cl)CCN2C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H21ClN4O4S/c1-26-20-18(25-21(28)16-8-3-4-9-17(16)23)10-11-27(19(20)13-24-26)22(29)14-6-5-7-15(12-14)32(2,30)31/h3-9,12-13,18H,10-11H2,1-2H3,(H,25,28)
InChIKeyYFJXOUSCZMCTPD-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide

2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide (PubChem CID 134278941) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
PubChem CID134278941
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
SMILESCn1ncc2c1C(NC(=O)c1ccccc1Cl)CCN2C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H21ClN4O4S/c1-26-20-18(25-21(28)16-8-3-4-9-17(16)23)10-11-27(19(20)13-24-26)22(29)14-6-5-7-15(12-14)32(2,30)31/h3-9,12-13,18H,10-11H2,1-2H3,(H,25,28)
InChIKeyYFJXOUSCZMCTPD-UHFFFAOYSA-N
XLogP3.00
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide (CID 134278941) is 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide is Cn1ncc2c1C(NC(=O)c1ccccc1Cl)CCN2C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
The InChIKey is YFJXOUSCZMCTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-26-20-18(25-21(28)16-8-3-4-9-17(16)23)10-11-27(19(20)13-24-26)22(29)14-6-5-7-15(12-14)32(2,30)31/h3-9,12-13,18H,10-11H2,1-2H3,(H,25,28).
What are the key properties of 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide?
2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide has a molecular weight of 472.95 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-methyl-4-(3-methylsulfonylbenzoyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide is sourced from PubChem (CID 134278941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).