N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide

C17H19ClF3N5O2 — CID 123192126

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
SMILESCCN(C(=O)CCC(C)=NOCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF3N5O2/c1-3-25(15(27)7-6-12(2)24-28-11-17(19,20)21)14-10-26(23-16(14)18)13-5-4-8-22-9-13/h4-5,8-10H,3,6-7,11H2,1-2H3
InChIKeyIYZSMPCBCNEQDM-UHFFFAOYSA-N
MW417.82 g/mol
LogP4.01
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide (PubChem CID 123192126) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
PubChem CID123192126
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
SMILESCCN(C(=O)CCC(C)=NOCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H19ClF3N5O2/c1-3-25(15(27)7-6-12(2)24-28-11-17(19,20)21)14-10-26(23-16(14)18)13-5-4-8-22-9-13/h4-5,8-10H,3,6-7,11H2,1-2H3
InChIKeyIYZSMPCBCNEQDM-UHFFFAOYSA-N
XLogP4.01
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide (CID 123192126) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide is CCN(C(=O)CCC(C)=NOCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide?
The InChIKey is IYZSMPCBCNEQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N5O2/c1-3-25(15(27)7-6-12(2)24-28-11-17(19,20)21)14-10-26(23-16(14)18)13-5-4-8-22-9-13/h4-5,8-10H,3,6-7,11H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide has a molecular weight of 417.82 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide is sourced from PubChem (CID 123192126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).