N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide

C17H22N4O4S — CID 166188654

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cccnc2OC(C)C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O4S/c1-11(2)25-17-14(5-4-7-18-17)16(22)19-15-9-12(3)20-21(15)13-6-8-26(23,24)10-13/h4-5,7,9,11,13H,6,8,10H2,1-3H3,(H,19,22)
InChIKeyLDRSATPXVDYDEY-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.99
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide (PubChem CID 166188654) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
PubChem CID166188654
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cccnc2OC(C)C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H22N4O4S/c1-11(2)25-17-14(5-4-7-18-17)16(22)19-15-9-12(3)20-21(15)13-6-8-26(23,24)10-13/h4-5,7,9,11,13H,6,8,10H2,1-3H3,(H,19,22)
InChIKeyLDRSATPXVDYDEY-UHFFFAOYSA-N
XLogP1.99
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide (CID 166188654) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide is Cc1cc(NC(=O)c2cccnc2OC(C)C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide?
The InChIKey is LDRSATPXVDYDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11(2)25-17-14(5-4-7-18-17)16(22)19-15-9-12(3)20-21(15)13-6-8-26(23,24)10-13/h4-5,7,9,11,13H,6,8,10H2,1-3H3,(H,19,22).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide is sourced from PubChem (CID 166188654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).