N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide

C20H23N5OS — CID 3226595

IUPACN-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)NC3CCCC3)c3ccccc23)n1
InChIInChI=1S/C20H23N5OS/c1-13-11-14(2)25(24-13)19-16-9-5-6-10-17(16)20(23-22-19)27-12-18(26)21-15-7-3-4-8-15/h5-6,9-11,15H,3-4,7-8,12H2,1-2H3,(H,21,26)
InChIKeyYBXCAINCJZVIDV-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.58
Rot. Bonds5

About N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide

N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide (PubChem CID 3226595) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide
PubChem CID3226595
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)NC3CCCC3)c3ccccc23)n1
InChIInChI=1S/C20H23N5OS/c1-13-11-14(2)25(24-13)19-16-9-5-6-10-17(16)20(23-22-19)27-12-18(26)21-15-7-3-4-8-15/h5-6,9-11,15H,3-4,7-8,12H2,1-2H3,(H,21,26)
InChIKeyYBXCAINCJZVIDV-UHFFFAOYSA-N
XLogP3.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide?
The IUPAC name of N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide (CID 3226595) is N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide.
What is the SMILES notation for N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide?
The canonical SMILES for N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide is Cc1cc(C)n(-c2nnc(SCC(=O)NC3CCCC3)c3ccccc23)n1.
What is the InChIKey of N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide?
The InChIKey is YBXCAINCJZVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-13-11-14(2)25(24-13)19-16-9-5-6-10-17(16)20(23-22-19)27-12-18(26)21-15-7-3-4-8-15/h5-6,9-11,15H,3-4,7-8,12H2,1-2H3,(H,21,26).
What are the key properties of N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide?
N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide has a molecular weight of 381.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylacetamide is sourced from PubChem (CID 3226595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).