N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide

C11H12ClN5S — CID 123946612

IUPACN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide
SMILESN/C(CCS)=N/c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C11H12ClN5S/c12-11-9(15-10(13)3-5-18)7-17(16-11)8-2-1-4-14-6-8/h1-2,4,6-7,18H,3,5H2,(H2,13,15)
InChIKeyZAGSWTXKLWAYSM-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.23
Rot. Bonds4

About N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide

N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide (PubChem CID 123946612) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide.

Molecular Properties

Compound NameN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide
PubChem CID123946612
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC NameN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide
SMILESN/C(CCS)=N/c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C11H12ClN5S/c12-11-9(15-10(13)3-5-18)7-17(16-11)8-2-1-4-14-6-8/h1-2,4,6-7,18H,3,5H2,(H2,13,15)
InChIKeyZAGSWTXKLWAYSM-UHFFFAOYSA-N
XLogP2.23
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane
CID 158784856
3-chloro-1-pyridin-3-ylpyrazol-4-amine;dihydrochloride
CID 86705832
4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide
CID 86700603
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-ethyl-3-sulfanylpropanamide
CID 118021798
2-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide
CID 170322459
3-chloro-N-prop-2-enyl-1-pyridin-3-ylpyrazol-4-amine
CID 67499762
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-(2-methyl-3-methylsulfanylpropanoyl)-3-methylsulfanylpropanamide
CID 90359861
(4Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methoxyimino-N-methylpentanamide
CID 118032671
3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine
CID 86700630
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-3-propan-2-ylsulfanylpropanamide
CID 123960951
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
2-amino-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2-dimethyl-3-methylsulfanylpropanamide
CID 123808495

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide?
The IUPAC name of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide (CID 123946612) is N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide.
What is the SMILES notation for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide?
The canonical SMILES for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide is N/C(CCS)=N/c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide?
The InChIKey is ZAGSWTXKLWAYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/c12-11-9(15-10(13)3-5-18)7-17(16-11)8-2-1-4-14-6-8/h1-2,4,6-7,18H,3,5H2,(H2,13,15).
What are the key properties of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide?
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide has a molecular weight of 281.77 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide is sourced from PubChem (CID 123946612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).