N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide

C20H21N9O3S — CID 140880399

IUPACN-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C20H21N9O3S/c1-21-10-20(11-27(12-20)33(31,32)15-4-5-15)28-9-14(8-23-28)17-22-7-6-16-24-19(26-29(16)17)25-18(30)13-2-3-13/h6-9,13,15H,2-5,10-12H2,(H,25,26,30)
InChIKeyZOOYUVYYSWVMIL-UHFFFAOYSA-N
MW467.52 g/mol
LogP0.76
Rot. Bonds7

About N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide

N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 140880399) has the molecular formula C20H21N9O3S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID140880399
Molecular FormulaC20H21N9O3S
Molecular Weight467.52 g/mol
Exact Mass467.15
IUPAC NameN-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C20H21N9O3S/c1-21-10-20(11-27(12-20)33(31,32)15-4-5-15)28-9-14(8-23-28)17-22-7-6-16-24-19(26-29(16)17)25-18(30)13-2-3-13/h6-9,13,15H,2-5,10-12H2,(H,25,26,30)
InChIKeyZOOYUVYYSWVMIL-UHFFFAOYSA-N
XLogP0.76
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide (CID 140880399) is N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide is [C-]#[N+]CC1(n2cc(-c3nccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is ZOOYUVYYSWVMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O3S/c1-21-10-20(11-27(12-20)33(31,32)15-4-5-15)28-9-14(8-23-28)17-22-7-6-16-24-19(26-29(16)17)25-18(30)13-2-3-13/h6-9,13,15H,2-5,10-12H2,(H,25,26,30).
What are the key properties of N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 467.52 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 140880399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).