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

C20H25ClF2N4OS — CID 130450442

IUPACN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC2CC2)C(=O)CCSCC2CC2(F)F)c(Cl)n1
InChIInChI=1S/C20H25ClF2N4OS/c1-14(4-3-8-24-2)27-12-17(19(21)25-27)26(11-15-5-6-15)18(28)7-9-29-13-16-10-20(16,22)23/h3-4,8,12,15-16H,2,5-7,9-11,13H2,1H3/b8-3-,14-4+
InChIKeyCOYGGEKPVAUMNJ-LHEPLJKXSA-N
MW442.96 g/mol
LogP5.13
Rot. Bonds11

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

N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide (PubChem CID 130450442) has the molecular formula C20H25ClF2N4OS and a molecular weight of 442.96 g/mol. Its IUPAC name is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide
PubChem CID130450442
Molecular FormulaC20H25ClF2N4OS
Molecular Weight442.96 g/mol
Exact Mass442.14
IUPAC NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC2CC2)C(=O)CCSCC2CC2(F)F)c(Cl)n1
InChIInChI=1S/C20H25ClF2N4OS/c1-14(4-3-8-24-2)27-12-17(19(21)25-27)26(11-15-5-6-15)18(28)7-9-29-13-16-10-20(16,22)23/h3-4,8,12,15-16H,2,5-7,9-11,13H2,1H3/b8-3-,14-4+
InChIKeyCOYGGEKPVAUMNJ-LHEPLJKXSA-N
XLogP5.13
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
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]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
The IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide (CID 130450442) is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide is C=N/C=C\C=C(/C)n1cc(N(CC2CC2)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]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
The InChIKey is COYGGEKPVAUMNJ-LHEPLJKXSA-N. The full InChI is InChI=1S/C20H25ClF2N4OS/c1-14(4-3-8-24-2)27-12-17(19(21)25-27)26(11-15-5-6-15)18(28)7-9-29-13-16-10-20(16,22)23/h3-4,8,12,15-16H,2,5-7,9-11,13H2,1H3/b8-3-,14-4+.
What are the key properties of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide?
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide has a molecular weight of 442.96 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]-N-(cyclopropylmethyl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]propanamide is sourced from PubChem (CID 130450442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).