[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

C24H29N5O5 — CID 121305061

IUPAC[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESC#CCC(NC(=O)C(C)(C)NC(=O)O)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C24H29N5O5/c1-5-9-17(25-20(31)23(2,3)26-22(33)34)19(30)29-13-12-18-24(15-29,21(32)28(4)27-18)14-16-10-7-6-8-11-16/h1,6-8,10-11,17,26H,9,12-15H2,2-4H3,(H,25,31)(H,33,34)
InChIKeyZGJFBRQDOPTESJ-UHFFFAOYSA-N
MW467.53 g/mol
LogP0.83
Rot. Bonds7

About [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 121305061) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
PubChem CID121305061
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESC#CCC(NC(=O)C(C)(C)NC(=O)O)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C24H29N5O5/c1-5-9-17(25-20(31)23(2,3)26-22(33)34)19(30)29-13-12-18-24(15-29,21(32)28(4)27-18)14-16-10-7-6-8-11-16/h1,6-8,10-11,17,26H,9,12-15H2,2-4H3,(H,25,31)(H,33,34)
InChIKeyZGJFBRQDOPTESJ-UHFFFAOYSA-N
XLogP0.83
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 121305061) is [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is C#CCC(NC(=O)C(C)(C)NC(=O)O)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1.
What is the InChIKey of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is ZGJFBRQDOPTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-5-9-17(25-20(31)23(2,3)26-22(33)34)19(30)29-13-12-18-24(15-29,21(32)28(4)27-18)14-16-10-7-6-8-11-16/h1,6-8,10-11,17,26H,9,12-15H2,2-4H3,(H,25,31)(H,33,34).
What are the key properties of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 467.53 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxopent-4-yn-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 121305061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).