N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide

C19H16N6O3S — CID 1445311

IUPACN'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide
SMILESCc1ccc(-n2ncc3c(SCC(=O)NNC(=O)c4ccco4)ncnc32)cc1
InChIInChI=1S/C19H16N6O3S/c1-12-4-6-13(7-5-12)25-17-14(9-22-25)19(21-11-20-17)29-10-16(26)23-24-18(27)15-3-2-8-28-15/h2-9,11H,10H2,1H3,(H,23,26)(H,24,27)
InChIKeyTZBHHSXBNOPBFP-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.27
Rot. Bonds5

About N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide

N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide (PubChem CID 1445311) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide
PubChem CID1445311
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC NameN'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide
SMILESCc1ccc(-n2ncc3c(SCC(=O)NNC(=O)c4ccco4)ncnc32)cc1
InChIInChI=1S/C19H16N6O3S/c1-12-4-6-13(7-5-12)25-17-14(9-22-25)19(21-11-20-17)29-10-16(26)23-24-18(27)15-3-2-8-28-15/h2-9,11H,10H2,1H3,(H,23,26)(H,24,27)
InChIKeyTZBHHSXBNOPBFP-UHFFFAOYSA-N
XLogP2.27
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide (CID 1445311) is N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide is Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)c4ccco4)ncnc32)cc1.
What is the InChIKey of N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide?
The InChIKey is TZBHHSXBNOPBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-12-4-6-13(7-5-12)25-17-14(9-22-25)19(21-11-20-17)29-10-16(26)23-24-18(27)15-3-2-8-28-15/h2-9,11H,10H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide?
N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide has a molecular weight of 408.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]furan-2-carbohydrazide is sourced from PubChem (CID 1445311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).