N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide

C21H31N7O5S — CID 23390352

IUPACN-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide
SMILESCCCc1c(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)cnc2OCC)c(C(N)=O)nn1C
InChIInChI=1S/C21H31N7O5S/c1-5-7-16-17(18(19(22)29)25-27(16)4)24-20(30)15-12-14(13-23-21(15)33-6-2)34(31,32)28-10-8-26(3)9-11-28/h12-13H,5-11H2,1-4H3,(H2,22,29)(H,24,30)
InChIKeyZALZDMZLBLMWLS-UHFFFAOYSA-N
MW493.59 g/mol
LogP0.45
Rot. Bonds9

About N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide

N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide (PubChem CID 23390352) has the molecular formula C21H31N7O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide
PubChem CID23390352
Molecular FormulaC21H31N7O5S
Molecular Weight493.59 g/mol
Exact Mass493.21
IUPAC NameN-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide
SMILESCCCc1c(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)cnc2OCC)c(C(N)=O)nn1C
InChIInChI=1S/C21H31N7O5S/c1-5-7-16-17(18(19(22)29)25-27(16)4)24-20(30)15-12-14(13-23-21(15)33-6-2)34(31,32)28-10-8-26(3)9-11-28/h12-13H,5-11H2,1-4H3,(H2,22,29)(H,24,30)
InChIKeyZALZDMZLBLMWLS-UHFFFAOYSA-N
XLogP0.45
TPSA152.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide (CID 23390352) is N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide is CCCc1c(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)cnc2OCC)c(C(N)=O)nn1C.
What is the InChIKey of N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide?
The InChIKey is ZALZDMZLBLMWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O5S/c1-5-7-16-17(18(19(22)29)25-27(16)4)24-20(30)15-12-14(13-23-21(15)33-6-2)34(31,32)28-10-8-26(3)9-11-28/h12-13H,5-11H2,1-4H3,(H2,22,29)(H,24,30).
What are the key properties of N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide?
N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-1-methyl-5-propylpyrazol-4-yl)-2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 23390352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).