N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide

C20H24ClF2N5O2 — CID 123958714

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide
SMILESCCN(C(=O)C(C)CC=NOCCC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C20H24ClF2N5O2/c1-3-27(17-13-28(26-18(17)21)16-5-4-8-24-12-16)19(29)14(2)6-9-25-30-10-7-15-11-20(15,22)23/h4-5,8-9,12-15H,3,6-7,10-11H2,1-2H3
InChIKeyOKCYOOCZTNVSRK-UHFFFAOYSA-N
MW439.89 g/mol
LogP4.35
Rot. Bonds10

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide (PubChem CID 123958714) has the molecular formula C20H24ClF2N5O2 and a molecular weight of 439.89 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide
PubChem CID123958714
Molecular FormulaC20H24ClF2N5O2
Molecular Weight439.89 g/mol
Exact Mass439.16
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide
SMILESCCN(C(=O)C(C)CC=NOCCC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C20H24ClF2N5O2/c1-3-27(17-13-28(26-18(17)21)16-5-4-8-24-12-16)19(29)14(2)6-9-25-30-10-7-15-11-20(15,22)23/h4-5,8-9,12-15H,3,6-7,10-11H2,1-2H3
InChIKeyOKCYOOCZTNVSRK-UHFFFAOYSA-N
XLogP4.35
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-[dimethylcarbamoyl(methyl)amino]-N-ethylpropanamide
CID 118023159
2-(4-chlorophenyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide
CID 69260729
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
CID 91754457
2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate
CID 67500537
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-propylpropanamide
CID 129156294
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-ethyl-3-sulfanylpropanamide
CID 118021798
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[methyl-(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide
CID 123154868
4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylic acid
CID 118023582
S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate
CID 118023858

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide (CID 123958714) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide is CCN(C(=O)C(C)CC=NOCCC1CC1(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide?
The InChIKey is OKCYOOCZTNVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5O2/c1-3-27(17-13-28(26-18(17)21)16-5-4-8-24-12-16)19(29)14(2)6-9-25-30-10-7-15-11-20(15,22)23/h4-5,8-9,12-15H,3,6-7,10-11H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide has a molecular weight of 439.89 g/mol, XLogP of 4.35, 10 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)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide is sourced from PubChem (CID 123958714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).