5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine

C20H26N6O2S — CID 168945636

IUPAC5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine
SMILESCCSNc1ccc(-c2[nH]nc(Nc3cc(OC)ncc3C)c2C=O)cc1.CN
InChIInChI=1S/C19H21N5O2S.CH5N/c1-4-27-24-14-7-5-13(6-8-14)18-15(11-25)19(23-22-18)21-16-9-17(26-3)20-10-12(16)2;1-2/h5-11,24H,4H2,1-3H3,(H2,20,21,22,23);2H2,1H3
InChIKeyWOOCLFXYTVZZPA-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.00
Rot. Bonds8

About 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine

5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine (PubChem CID 168945636) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine.

Molecular Properties

Compound Name5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine
PubChem CID168945636
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine
SMILESCCSNc1ccc(-c2[nH]nc(Nc3cc(OC)ncc3C)c2C=O)cc1.CN
InChIInChI=1S/C19H21N5O2S.CH5N/c1-4-27-24-14-7-5-13(6-8-14)18-15(11-25)19(23-22-18)21-16-9-17(26-3)20-10-12(16)2;1-2/h5-11,24H,4H2,1-3H3,(H2,20,21,22,23);2H2,1H3
InChIKeyWOOCLFXYTVZZPA-UHFFFAOYSA-N
XLogP4.00
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine?
The IUPAC name of 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine (CID 168945636) is 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine.
What is the SMILES notation for 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine?
The canonical SMILES for 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine is CCSNc1ccc(-c2[nH]nc(Nc3cc(OC)ncc3C)c2C=O)cc1.CN.
What is the InChIKey of 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine?
The InChIKey is WOOCLFXYTVZZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S.CH5N/c1-4-27-24-14-7-5-13(6-8-14)18-15(11-25)19(23-22-18)21-16-9-17(26-3)20-10-12(16)2;1-2/h5-11,24H,4H2,1-3H3,(H2,20,21,22,23);2H2,1H3.
What are the key properties of 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine?
5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine has a molecular weight of 414.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine is sourced from PubChem (CID 168945636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).