(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide

C19H18ClF2N5O2S — CID 91754457

IUPAC(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)/C(CSCC1CC1(F)F)=N\OC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C19H18ClF2N5O2S/c1-3-7-26(16-10-27(24-17(16)20)14-5-4-6-23-9-14)18(28)15(25-29-2)12-30-11-13-8-19(13,21)22/h1,4-6,9-10,13H,7-8,11-12H2,2H3/b25-15-
InChIKeyLNKKNMPVUZAHTO-MYYYXRDXSA-N
MW453.90 g/mol
LogP3.28
Rot. Bonds9

About (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide

(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide (PubChem CID 91754457) has the molecular formula C19H18ClF2N5O2S and a molecular weight of 453.90 g/mol. Its IUPAC name is (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
PubChem CID91754457
Molecular FormulaC19H18ClF2N5O2S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)/C(CSCC1CC1(F)F)=N\OC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C19H18ClF2N5O2S/c1-3-7-26(16-10-27(24-17(16)20)14-5-4-6-23-9-14)18(28)15(25-29-2)12-30-11-13-8-19(13,21)22/h1,4-6,9-10,13H,7-8,11-12H2,2H3/b25-15-
InChIKeyLNKKNMPVUZAHTO-MYYYXRDXSA-N
XLogP3.28
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide?
The IUPAC name of (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide (CID 91754457) is (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide?
The canonical SMILES for (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide is C#CCN(C(=O)/C(CSCC1CC1(F)F)=N\OC)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide?
The InChIKey is LNKKNMPVUZAHTO-MYYYXRDXSA-N. The full InChI is InChI=1S/C19H18ClF2N5O2S/c1-3-7-26(16-10-27(24-17(16)20)14-5-4-6-23-9-14)18(28)15(25-29-2)12-30-11-13-8-19(13,21)22/h1,4-6,9-10,13H,7-8,11-12H2,2H3/b25-15-.
What are the key properties of (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide?
(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide has a molecular weight of 453.90 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide is sourced from PubChem (CID 91754457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).