N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide

C17H21ClF2N4OS — CID 130450385

IUPACN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(C)C(=O)CCSCC2CC2(F)F)c(Cl)n1
InChIInChI=1S/C17H21ClF2N4OS/c1-12(5-4-7-21-2)24-10-14(16(18)22-24)23(3)15(25)6-8-26-11-13-9-17(13,19)20/h4-5,7,10,13H,2,6,8-9,11H2,1,3H3/b7-4-,12-5+
InChIKeyDTHPASQMEJQYHK-FKBQNAHWSA-N
MW402.90 g/mol
LogP4.35
Rot. Bonds9

About N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide

N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide (PubChem CID 130450385) has the molecular formula C17H21ClF2N4OS and a molecular weight of 402.90 g/mol. Its IUPAC name is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide
PubChem CID130450385
Molecular FormulaC17H21ClF2N4OS
Molecular Weight402.90 g/mol
Exact Mass402.11
IUPAC NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(C)C(=O)CCSCC2CC2(F)F)c(Cl)n1
InChIInChI=1S/C17H21ClF2N4OS/c1-12(5-4-7-21-2)24-10-14(16(18)22-24)23(3)15(25)6-8-26-11-13-9-17(13,19)20/h4-5,7,10,13H,2,6,8-9,11H2,1,3H3/b7-4-,12-5+
InChIKeyDTHPASQMEJQYHK-FKBQNAHWSA-N
XLogP4.35
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
The IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide (CID 130450385) is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
The canonical SMILES for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide is C=N/C=C\C=C(/C)n1cc(N(C)C(=O)CCSCC2CC2(F)F)c(Cl)n1.
What is the InChIKey of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
The InChIKey is DTHPASQMEJQYHK-FKBQNAHWSA-N. The full InChI is InChI=1S/C17H21ClF2N4OS/c1-12(5-4-7-21-2)24-10-14(16(18)22-24)23(3)15(25)6-8-26-11-13-9-17(13,19)20/h4-5,7,10,13H,2,6,8-9,11H2,1,3H3/b7-4-,12-5+.
What are the key properties of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide?
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide has a molecular weight of 402.90 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-methylpropanamide is sourced from PubChem (CID 130450385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).