[5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone

C20H20N4OS — CID 163629506

IUPAC[5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone
SMILESC=C(N)c1ccc(C)c(-n2nc(SC)c(C(=O)c3ccccc3)c2N)c1
InChIInChI=1S/C20H20N4OS/c1-12-9-10-15(13(2)21)11-16(12)24-19(22)17(20(23-24)26-3)18(25)14-7-5-4-6-8-14/h4-11H,2,21-22H2,1,3H3
InChIKeyHUWLVJICLXJIHQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.65
Rot. Bonds5

About [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone

[5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone (PubChem CID 163629506) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone
PubChem CID163629506
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name[5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone
SMILESC=C(N)c1ccc(C)c(-n2nc(SC)c(C(=O)c3ccccc3)c2N)c1
InChIInChI=1S/C20H20N4OS/c1-12-9-10-15(13(2)21)11-16(12)24-19(22)17(20(23-24)26-3)18(25)14-7-5-4-6-8-14/h4-11H,2,21-22H2,1,3H3
InChIKeyHUWLVJICLXJIHQ-UHFFFAOYSA-N
XLogP3.65
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzamide
CID 148806956
3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
CID 11385092
5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylperoxysulfanylpyrazole-4-carboxamide
CID 58088979
5-amino-1-(2,3-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxamide
CID 11347652
3-(5-amino-4-benzoyl-3-piperidin-4-yloxypyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 11273132
5-amino-1-(7-methylpyrimido[5,4-c]cinnolin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide
CID 3074561
bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine
CID 157110865
ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 16750657
5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid
CID 153408760
5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82285356
5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 71044411
1-(3-fluoro-4-methylphenyl)ethenamine
CID 129060192

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone?
The IUPAC name of [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone (CID 163629506) is [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone is C=C(N)c1ccc(C)c(-n2nc(SC)c(C(=O)c3ccccc3)c2N)c1.
What is the InChIKey of [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone?
The InChIKey is HUWLVJICLXJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-12-9-10-15(13(2)21)11-16(12)24-19(22)17(20(23-24)26-3)18(25)14-7-5-4-6-8-14/h4-11H,2,21-22H2,1,3H3.
What are the key properties of [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone?
[5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone has a molecular weight of 364.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 163629506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).