N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide

C20H23N7O3 — CID 58313954

IUPACN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)N4CCCCC4)nc23)C(=O)N1
InChIInChI=1S/C20H23N7O3/c28-17-9-12(19(29)25-17)8-13-11-21-27-16(22-14-4-5-14)10-15(23-18(13)27)24-20(30)26-6-2-1-3-7-26/h8,10-11,14,22H,1-7,9H2,(H,23,24,30)(H,25,28,29)/b12-8+
InChIKeyLOHACYFSPUQADN-XYOKQWHBSA-N
MW409.45 g/mol
LogP1.75
Rot. Bonds4

About N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide

N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide (PubChem CID 58313954) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide
PubChem CID58313954
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC NameN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)N4CCCCC4)nc23)C(=O)N1
InChIInChI=1S/C20H23N7O3/c28-17-9-12(19(29)25-17)8-13-11-21-27-16(22-14-4-5-14)10-15(23-18(13)27)24-20(30)26-6-2-1-3-7-26/h8,10-11,14,22H,1-7,9H2,(H,23,24,30)(H,25,28,29)/b12-8+
InChIKeyLOHACYFSPUQADN-XYOKQWHBSA-N
XLogP1.75
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide?
The IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide (CID 58313954) is N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)N4CCCCC4)nc23)C(=O)N1.
What is the InChIKey of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide?
The InChIKey is LOHACYFSPUQADN-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H23N7O3/c28-17-9-12(19(29)25-17)8-13-11-21-27-16(22-14-4-5-14)10-15(23-18(13)27)24-20(30)26-6-2-1-3-7-26/h8,10-11,14,22H,1-7,9H2,(H,23,24,30)(H,25,28,29)/b12-8+.
What are the key properties of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide?
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 58313954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).