N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide

C18H17ClF3N5O4S — CID 123198411

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESC#CCN(C(=O)C(CS(=O)(=O)CCC(F)(F)F)=NOC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H17ClF3N5O4S/c1-3-8-26(15-11-27(24-16(15)19)13-5-4-7-23-10-13)17(28)14(25-31-2)12-32(29,30)9-6-18(20,21)22/h1,4-5,7,10-11H,6,8-9,12H2,2H3
InChIKeyVBYJUQPYLQGMQF-UHFFFAOYSA-N
MW491.88 g/mol
LogP2.26
Rot. Bonds9

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide (PubChem CID 123198411) has the molecular formula C18H17ClF3N5O4S and a molecular weight of 491.88 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
PubChem CID123198411
Molecular FormulaC18H17ClF3N5O4S
Molecular Weight491.88 g/mol
Exact Mass491.06
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESC#CCN(C(=O)C(CS(=O)(=O)CCC(F)(F)F)=NOC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C18H17ClF3N5O4S/c1-3-8-26(15-11-27(24-16(15)19)13-5-4-7-23-10-13)17(28)14(25-31-2)12-32(29,30)9-6-18(20,21)22/h1,4-5,7,10-11H,6,8-9,12H2,2H3
InChIKeyVBYJUQPYLQGMQF-UHFFFAOYSA-N
XLogP2.26
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide
CID 72947970
[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate
CID 118027592
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021413
(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
CID 91754457
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methoxyimino-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027536
1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
CID 129302974
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021446
1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-(3,3,3-trifluoropropylsulfonyl)propan-1-ol
CID 134302526
(2E)-N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 118027545
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-methylimino-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 123852373
N-ethyl-2-methoxyimino-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 123651903
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
CID 118945717

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide (CID 123198411) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is C#CCN(C(=O)C(CS(=O)(=O)CCC(F)(F)F)=NOC)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The InChIKey is VBYJUQPYLQGMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O4S/c1-3-8-26(15-11-27(24-16(15)19)13-5-4-7-23-10-13)17(28)14(25-31-2)12-32(29,30)9-6-18(20,21)22/h1,4-5,7,10-11H,6,8-9,12H2,2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide has a molecular weight of 491.88 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is sourced from PubChem (CID 123198411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).