N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide

C18H21N5O4S — CID 146022889

IUPACN-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide
SMILESNC(=O)N1CC(NC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)C1
InChIInChI=1S/C18H21N5O4S/c19-18(25)22-9-13(10-22)20-17(24)15-8-16(12-4-2-1-3-5-12)23(21-15)14-6-7-28(26,27)11-14/h1-5,8,13-14H,6-7,9-11H2,(H2,19,25)(H,20,24)
InChIKeyMECDFFOQCNVDLA-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.40
Rot. Bonds4

About N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide

N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide (PubChem CID 146022889) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide
PubChem CID146022889
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC NameN-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide
SMILESNC(=O)N1CC(NC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)C1
InChIInChI=1S/C18H21N5O4S/c19-18(25)22-9-13(10-22)20-17(24)15-8-16(12-4-2-1-3-5-12)23(21-15)14-6-7-28(26,27)11-14/h1-5,8,13-14H,6-7,9-11H2,(H2,19,25)(H,20,24)
InChIKeyMECDFFOQCNVDLA-UHFFFAOYSA-N
XLogP0.40
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide (CID 146022889) is N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide is NC(=O)N1CC(NC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)C1.
What is the InChIKey of N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
The InChIKey is MECDFFOQCNVDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c19-18(25)22-9-13(10-22)20-17(24)15-8-16(12-4-2-1-3-5-12)23(21-15)14-6-7-28(26,27)11-14/h1-5,8,13-14H,6-7,9-11H2,(H2,19,25)(H,20,24).
What are the key properties of N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamoylazetidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 146022889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).