1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate

C15H15ClN4O2S — CID 129302974

IUPAC1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)SC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H15ClN4O2S/c1-4-8-19(15(21)22-11(2)23-3)13-10-20(18-14(13)16)12-6-5-7-17-9-12/h1,5-7,9-11H,8H2,2-3H3
InChIKeyJNUKSSUWIFZEKS-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.21
Rot. Bonds5

About 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate

1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate (PubChem CID 129302974) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
PubChem CID129302974
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)SC)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H15ClN4O2S/c1-4-8-19(15(21)22-11(2)23-3)13-10-20(18-14(13)16)12-6-5-7-17-9-12/h1,5-7,9-11H,8H2,2-3H3
InChIKeyJNUKSSUWIFZEKS-UHFFFAOYSA-N
XLogP3.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-(2-methyl-3-methylsulfanylpropanoyl)-3-methylsulfanylpropanamide
CID 90359861
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-methyl-3-methylsulfanyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-prop-2-ynylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-N-prop-2-ynylbutanamide
CID 158948461
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021413
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021446
tert-butyl N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
CID 71519697
(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
CID 91754457
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 123198411
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-methyl-3-methylsulfanylbutanamide
CID 69261053
2-(4-chlorophenyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide
CID 69260729

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
The IUPAC name of 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate (CID 129302974) is 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
The canonical SMILES for 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)SC)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
The InChIKey is JNUKSSUWIFZEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-4-8-19(15(21)22-11(2)23-3)13-10-20(18-14(13)16)12-6-5-7-17-9-12/h1,5-7,9-11H,8H2,2-3H3.
What are the key properties of 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate?
1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate has a molecular weight of 350.83 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 129302974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).