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

C19H25ClF2N4OS — CID 130450529

IUPACN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCCC2CC2(F)F)c(Cl)n1
InChIInChI=1S/C19H25ClF2N4OS/c1-4-25(17(27)8-11-28-10-7-15-12-19(15,21)22)16-13-26(24-18(16)20)14(2)6-5-9-23-3/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3/b9-5-,14-6+
InChIKeyBDDWPDCENPHKNM-XPYUXOTHSA-N
MW430.95 g/mol
LogP5.13
Rot. Bonds11

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

N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide (PubChem CID 130450529) has the molecular formula C19H25ClF2N4OS and a molecular weight of 430.95 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-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide
PubChem CID130450529
Molecular FormulaC19H25ClF2N4OS
Molecular Weight430.95 g/mol
Exact Mass430.14
IUPAC NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCCC2CC2(F)F)c(Cl)n1
InChIInChI=1S/C19H25ClF2N4OS/c1-4-25(17(27)8-11-28-10-7-15-12-19(15,21)22)16-13-26(24-18(16)20)14(2)6-5-9-23-3/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3/b9-5-,14-6+
InChIKeyBDDWPDCENPHKNM-XPYUXOTHSA-N
XLogP5.13
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 55.13
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-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide?
The IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide (CID 130450529) is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide.
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-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide?
The canonical SMILES for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide is C=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCCC2CC2(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-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide?
The InChIKey is BDDWPDCENPHKNM-XPYUXOTHSA-N. The full InChI is InChI=1S/C19H25ClF2N4OS/c1-4-25(17(27)8-11-28-10-7-15-12-19(15,21)22)16-13-26(24-18(16)20)14(2)6-5-9-23-3/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3/b9-5-,14-6+.
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-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide?
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-[2-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide has a molecular weight of 430.95 g/mol, XLogP of 5.13, 11 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-(2,2-difluorocyclopropyl)ethylsulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 130450529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).