(4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C16H21N5O2 — CID 95389609

IUPAC(4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCc1nn(C)cc1[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCCC1
InChIInChI=1S/C16H21N5O2/c1-9-12(8-20(2)18-9)11-7-13(22)17-15-14(11)16(23)19-21(15)10-5-3-4-6-10/h8,10-11H,3-7H2,1-2H3,(H,17,22)(H,19,23)/t11-/m0/s1
InChIKeyOOBSMQCTTSPGSU-NSHDSACASA-N
MW315.38 g/mol
LogP1.81
Rot. Bonds2

About (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

(4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95389609) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95389609
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCc1nn(C)cc1[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCCC1
InChIInChI=1S/C16H21N5O2/c1-9-12(8-20(2)18-9)11-7-13(22)17-15-14(11)16(23)19-21(15)10-5-3-4-6-10/h8,10-11H,3-7H2,1-2H3,(H,17,22)(H,19,23)/t11-/m0/s1
InChIKeyOOBSMQCTTSPGSU-NSHDSACASA-N
XLogP1.81
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95389609) is (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is Cc1nn(C)cc1[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCCC1.
What is the InChIKey of (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is OOBSMQCTTSPGSU-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O2/c1-9-12(8-20(2)18-9)11-7-13(22)17-15-14(11)16(23)19-21(15)10-5-3-4-6-10/h8,10-11H,3-7H2,1-2H3,(H,17,22)(H,19,23)/t11-/m0/s1.
What are the key properties of (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 315.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95389609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).