(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide

C16H16ClN5O4S — CID 72947970

IUPAC(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)/C(CS(C)(=O)=O)=N/OC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H16ClN5O4S/c1-4-8-21(16(23)13(20-26-2)11-27(3,24)25)14-10-22(19-15(14)17)12-6-5-7-18-9-12/h1,5-7,9-10H,8,11H2,2-3H3/b20-13+
InChIKeyWWLNPTDMTGMGRQ-DEDYPNTBSA-N
MW409.86 g/mol
LogP0.93
Rot. Bonds7

About (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide

(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide (PubChem CID 72947970) has the molecular formula C16H16ClN5O4S and a molecular weight of 409.86 g/mol. Its IUPAC name is (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide
PubChem CID72947970
Molecular FormulaC16H16ClN5O4S
Molecular Weight409.86 g/mol
Exact Mass409.06
IUPAC Name(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)/C(CS(C)(=O)=O)=N/OC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H16ClN5O4S/c1-4-8-21(16(23)13(20-26-2)11-27(3,24)25)14-10-22(19-15(14)17)12-6-5-7-18-9-12/h1,5-7,9-10H,8,11H2,2-3H3/b20-13+
InChIKeyWWLNPTDMTGMGRQ-DEDYPNTBSA-N
XLogP0.93
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide?
The IUPAC name of (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide (CID 72947970) is (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide?
The canonical SMILES for (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide is C#CCN(C(=O)/C(CS(C)(=O)=O)=N/OC)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide?
The InChIKey is WWLNPTDMTGMGRQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H16ClN5O4S/c1-4-8-21(16(23)13(20-26-2)11-27(3,24)25)14-10-22(19-15(14)17)12-6-5-7-18-9-12/h1,5-7,9-10H,8,11H2,2-3H3/b20-13+.
What are the key properties of (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide?
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide has a molecular weight of 409.86 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 72947970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).