N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide

C19H24N4O2S — CID 7676239

IUPACN-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCC(C)C)CSC3)cc1
InChIInChI=1S/C19H24N4O2S/c1-12(2)8-9-20-18(24)19(25)21-17-15-10-26-11-16(15)22-23(17)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyCVRMOHOECLSCQE-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.03
Rot. Bonds5

About N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide

N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 7676239) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID7676239
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC NameN-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCC(C)C)CSC3)cc1
InChIInChI=1S/C19H24N4O2S/c1-12(2)8-9-20-18(24)19(25)21-17-15-10-26-11-16(15)22-23(17)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyCVRMOHOECLSCQE-UHFFFAOYSA-N
XLogP3.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 7676239) is N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCCC(C)C)CSC3)cc1.
What is the InChIKey of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is CVRMOHOECLSCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-12(2)8-9-20-18(24)19(25)21-17-15-10-26-11-16(15)22-23(17)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide has a molecular weight of 372.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 7676239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).