3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C16H19ClN4O2 — CID 171808253

IUPAC3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(C)C)c1)C2
InChIInChI=1S/C16H19ClN4O2/c1-9(2)21-6-11(5-18-21)15(22)20-7-12-10(3)14(17)16(23)19(4)13(12)8-20/h5-6,9H,7-8H2,1-4H3
InChIKeyHOYRPOFZVHVONP-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.28
Rot. Bonds2

About 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808253) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808253
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(C)C)c1)C2
InChIInChI=1S/C16H19ClN4O2/c1-9(2)21-6-11(5-18-21)15(22)20-7-12-10(3)14(17)16(23)19(4)13(12)8-20/h5-6,9H,7-8H2,1-4H3
InChIKeyHOYRPOFZVHVONP-UHFFFAOYSA-N
XLogP2.28
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 97466790
CID 97466790
CID 56865807
CID 56865807
CID 171808185
CID 171808185
CID 171808209
CID 171808209
CID 171808225
CID 171808225
CID 171808238
CID 171808238
CID 171808239
CID 171808239
CID 171808242
CID 171808242
CID 171808254
CID 171808254
CID 171808258
CID 171808258
CID 171808289
CID 171808289
CID 171808308
CID 171808308

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808253) is 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(C)C)c1)C2.
What is the InChIKey of 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is HOYRPOFZVHVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-9(2)21-6-11(5-18-21)15(22)20-7-12-10(3)14(17)16(23)19(4)13(12)8-20/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 334.81 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-dimethyl-6-(1-propan-2-ylpyrazole-4-carbonyl)-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).