N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide

C21H24N6O4S — CID 70638451

IUPACN-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide
SMILESCc1nn(S(=O)(=O)c2ccc(CCNC(=O)c3cnccn3)cc2)c(C)c1C(=O)CCN
InChIInChI=1S/C21H24N6O4S/c1-14-20(19(28)7-9-22)15(2)27(26-14)32(30,31)17-5-3-16(4-6-17)8-10-25-21(29)18-13-23-11-12-24-18/h3-6,11-13H,7-10,22H2,1-2H3,(H,25,29)
InChIKeyGYLQXOMZDTTXII-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.03
Rot. Bonds9

About N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide

N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide (PubChem CID 70638451) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide
PubChem CID70638451
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide
SMILESCc1nn(S(=O)(=O)c2ccc(CCNC(=O)c3cnccn3)cc2)c(C)c1C(=O)CCN
InChIInChI=1S/C21H24N6O4S/c1-14-20(19(28)7-9-22)15(2)27(26-14)32(30,31)17-5-3-16(4-6-17)8-10-25-21(29)18-13-23-11-12-24-18/h3-6,11-13H,7-10,22H2,1-2H3,(H,25,29)
InChIKeyGYLQXOMZDTTXII-UHFFFAOYSA-N
XLogP1.03
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazine-2-carboxamide
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N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazine-2-carboxamide
CID 51197502
N-[2-(1-propan-2-ylbenzimidazol-5-yl)ethyl]pyrazine-2-carboxamide
CID 110796168
3-[2-(pyrazine-2-carbonylamino)ethyl]benzoic acid
CID 63795096
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]pyrazine-2-carboxamide
CID 108574675
N-[3-(3-methylphenyl)propyl]pyrazine-2-carboxamide
CID 110661159
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazine-2-carboxamide
CID 27882833
N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 14230272
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]pyrazine-2-carboxamide
CID 6498574
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrazine-2-carboxamide
CID 110742839

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide (CID 70638451) is N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide is Cc1nn(S(=O)(=O)c2ccc(CCNC(=O)c3cnccn3)cc2)c(C)c1C(=O)CCN.
What is the InChIKey of N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide?
The InChIKey is GYLQXOMZDTTXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-14-20(19(28)7-9-22)15(2)27(26-14)32(30,31)17-5-3-16(4-6-17)8-10-25-21(29)18-13-23-11-12-24-18/h3-6,11-13H,7-10,22H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide?
N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(3-aminopropanoyl)-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 70638451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).