N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide

C21H22N6OS — CID 155015490

IUPACN-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide
SMILESC/C(=C\NC(=S)n1cccn1)n1cc(-c2cc(C(=O)NC3CC3)ccc2C)cn1
InChIInChI=1S/C21H22N6OS/c1-14-4-5-16(20(28)25-18-6-7-18)10-19(14)17-12-24-27(13-17)15(2)11-22-21(29)26-9-3-8-23-26/h3-5,8-13,18H,6-7H2,1-2H3,(H,22,29)(H,25,28)/b15-11+
InChIKeyNQFDBOSNMDYLAV-RVDMUPIBSA-N
MW406.52 g/mol
LogP3.19
Rot. Bonds5

About N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide

N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide (PubChem CID 155015490) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide
PubChem CID155015490
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide
SMILESC/C(=C\NC(=S)n1cccn1)n1cc(-c2cc(C(=O)NC3CC3)ccc2C)cn1
InChIInChI=1S/C21H22N6OS/c1-14-4-5-16(20(28)25-18-6-7-18)10-19(14)17-12-24-27(13-17)15(2)11-22-21(29)26-9-3-8-23-26/h3-5,8-13,18H,6-7H2,1-2H3,(H,22,29)(H,25,28)/b15-11+
InChIKeyNQFDBOSNMDYLAV-RVDMUPIBSA-N
XLogP3.19
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide (CID 155015490) is N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide is C/C(=C\NC(=S)n1cccn1)n1cc(-c2cc(C(=O)NC3CC3)ccc2C)cn1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide?
The InChIKey is NQFDBOSNMDYLAV-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-4-5-16(20(28)25-18-6-7-18)10-19(14)17-12-24-27(13-17)15(2)11-22-21(29)26-9-3-8-23-26/h3-5,8-13,18H,6-7H2,1-2H3,(H,22,29)(H,25,28)/b15-11+.
What are the key properties of N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide?
N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide has a molecular weight of 406.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[1-[(E)-1-(pyrazole-1-carbothioylamino)prop-1-en-2-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 155015490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).