N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane

C13H18ClN5S — CID 158784856

IUPACN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane
SMILESC.CSCC/C(N)=N\c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C12H14ClN5S.CH4/c1-19-6-4-11(14)16-10-8-18(17-12(10)13)9-3-2-5-15-7-9;/h2-3,5,7-8H,4,6H2,1H3,(H2,14,16);1H4
InChIKeyIRNWJCVMJWPTMD-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.30
Rot. Bonds5

About N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane

N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane (PubChem CID 158784856) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane.

Molecular Properties

Compound NameN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane
PubChem CID158784856
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC NameN'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane
SMILESC.CSCC/C(N)=N\c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C12H14ClN5S.CH4/c1-19-6-4-11(14)16-10-8-18(17-12(10)13)9-3-2-5-15-7-9;/h2-3,5,7-8H,4,6H2,1H3,(H2,14,16);1H4
InChIKeyIRNWJCVMJWPTMD-UHFFFAOYSA-N
XLogP3.30
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-sulfanylpropanimidamide
CID 123946612
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-(2-methyl-3-methylsulfanylpropanoyl)-3-methylsulfanylpropanamide
CID 90359861
3-chloro-1-pyridin-3-ylpyrazol-4-amine;dihydrochloride
CID 86705832
2-amino-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2-dimethyl-3-methylsulfanylpropanamide
CID 123808495
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2,2-trimethyl-3-methylsulfanylpropanamide
CID 86705839
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)-2-methylsulfanylpropanamide
CID 90359899
N-cyclopropyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 69260896
2-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfonylpropanamide
CID 170322459
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-methylsulfanylbutanamide
CID 69261053
4-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)butanamide
CID 86700603
(4Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methoxyimino-N-methylpentanamide
CID 118032671

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane?
The IUPAC name of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane (CID 158784856) is N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane.
What is the SMILES notation for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane?
The canonical SMILES for N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane is C.CSCC/C(N)=N\c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane?
The InChIKey is IRNWJCVMJWPTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5S.CH4/c1-19-6-4-11(14)16-10-8-18(17-12(10)13)9-3-2-5-15-7-9;/h2-3,5,7-8H,4,6H2,1H3,(H2,14,16);1H4.
What are the key properties of N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane?
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanimidamide;methane has a molecular weight of 311.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 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-methylsulfanylpropanimidamide;methane is sourced from PubChem (CID 158784856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).