1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine

C22H31N7OS — CID 168945798

IUPAC1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine
SMILESCCSNc1ccc(-c2nn(C(C)(C)C)c(Nc3cncc(C)n3)c2C=O)cc1.CN
InChIInChI=1S/C21H26N6OS.CH5N/c1-6-29-26-16-9-7-15(8-10-16)19-17(13-28)20(27(25-19)21(3,4)5)24-18-12-22-11-14(2)23-18;1-2/h7-13,26H,6H2,1-5H3,(H,23,24);2H2,1H3
InChIKeyOHDDDHAJORTLHH-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.61
Rot. Bonds7

About 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine

1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine (PubChem CID 168945798) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine
PubChem CID168945798
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine
SMILESCCSNc1ccc(-c2nn(C(C)(C)C)c(Nc3cncc(C)n3)c2C=O)cc1.CN
InChIInChI=1S/C21H26N6OS.CH5N/c1-6-29-26-16-9-7-15(8-10-16)19-17(13-28)20(27(25-19)21(3,4)5)24-18-12-22-11-14(2)23-18;1-2/h7-13,26H,6H2,1-5H3,(H,23,24);2H2,1H3
InChIKeyOHDDDHAJORTLHH-UHFFFAOYSA-N
XLogP4.61
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-(naphthalen-2-ylamino)pyrazole-4-carbaldehyde
CID 166905188
1-tert-butyl-3-[4-[ethylsulfanyl(methyl)amino]phenyl]-5-[[2-(2-methoxyethoxy)-4-pyridinyl]amino]pyrazole-4-carbaldehyde
CID 166905173
5-[4-(ethylsulfanylamino)phenyl]-3-[(2-methoxy-5-methyl-4-pyridinyl)amino]-1H-pyrazole-4-carbaldehyde;methanamine
CID 168945636
5-(methylamino)-1-[2-methyl-4-(methylamino)butan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carbaldehyde
CID 144735935
6-N-ethyl-2-N-(4-methylphenyl)pyrazine-2,6-diamine
CID 80761835
3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide
CID 168850057
2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid
CID 82360426
2-(4-methylanilino)naphthalene-1-carbaldehyde
CID 135023632
2-N-(4-tert-butylphenyl)-6-N-ethylpyrazine-2,6-diamine
CID 80763352
N-(5,5-dimethylhexyl)-6-methylpyrazin-2-amine
CID 133470236
N-[4-[2-[(6-methylpyrazin-2-yl)amino]ethyl]phenyl]acetamide
CID 133470212
N-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrazin-2-amine
CID 133468470

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine?
The IUPAC name of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine (CID 168945798) is 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine.
What is the SMILES notation for 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine?
The canonical SMILES for 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine is CCSNc1ccc(-c2nn(C(C)(C)C)c(Nc3cncc(C)n3)c2C=O)cc1.CN.
What is the InChIKey of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine?
The InChIKey is OHDDDHAJORTLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS.CH5N/c1-6-29-26-16-9-7-15(8-10-16)19-17(13-28)20(27(25-19)21(3,4)5)24-18-12-22-11-14(2)23-18;1-2/h7-13,26H,6H2,1-5H3,(H,23,24);2H2,1H3.
What are the key properties of 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine?
1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine has a molecular weight of 441.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(ethylsulfanylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]pyrazole-4-carbaldehyde;methanamine is sourced from PubChem (CID 168945798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).