5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide

C18H17ClFN5O2S — CID 155015363

IUPAC5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide
SMILESC/C(=C\NC(=S)C(N)=O)n1cc(-c2cc(C(=O)NC3CC3)c(F)cc2Cl)cn1
InChIInChI=1S/C18H17ClFN5O2S/c1-9(6-22-18(28)16(21)26)25-8-10(7-23-25)12-4-13(15(20)5-14(12)19)17(27)24-11-2-3-11/h4-8,11H,2-3H2,1H3,(H2,21,26)(H,22,28)(H,24,27)/b9-6+
InChIKeyOCOBHIFKBPQXAE-RMKNXTFCSA-N
MW421.89 g/mol
LogP2.46
Rot. Bonds5

About 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide

5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide (PubChem CID 155015363) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide
PubChem CID155015363
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC Name5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide
SMILESC/C(=C\NC(=S)C(N)=O)n1cc(-c2cc(C(=O)NC3CC3)c(F)cc2Cl)cn1
InChIInChI=1S/C18H17ClFN5O2S/c1-9(6-22-18(28)16(21)26)25-8-10(7-23-25)12-4-13(15(20)5-14(12)19)17(27)24-11-2-3-11/h4-8,11H,2-3H2,1H3,(H2,21,26)(H,22,28)(H,24,27)/b9-6+
InChIKeyOCOBHIFKBPQXAE-RMKNXTFCSA-N
XLogP2.46
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide (CID 155015363) is 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide is C/C(=C\NC(=S)C(N)=O)n1cc(-c2cc(C(=O)NC3CC3)c(F)cc2Cl)cn1.
What is the InChIKey of 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is OCOBHIFKBPQXAE-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c1-9(6-22-18(28)16(21)26)25-8-10(7-23-25)12-4-13(15(20)5-14(12)19)17(27)24-11-2-3-11/h4-8,11H,2-3H2,1H3,(H2,21,26)(H,22,28)(H,24,27)/b9-6+.
What are the key properties of 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide?
5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 421.89 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(E)-1-[(2-amino-2-oxoethanethioyl)amino]prop-1-en-2-yl]pyrazol-4-yl]-4-chloro-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 155015363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).