[1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine

C23H31N5O3S — CID 176960192

IUPAC[1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine
SMILESC=NOc1cc(Cn2cc(CN)cn2)c(OC)cc1Sc1cc(CC)ccc1OC.CN
InChIInChI=1S/C22H26N4O3S.CH5N/c1-5-15-6-7-18(27-3)21(8-15)30-22-10-19(28-4)17(9-20(22)29-24-2)14-26-13-16(11-23)12-25-26;1-2/h6-10,12-13H,2,5,11,14,23H2,1,3-4H3;2H2,1H3
InChIKeyAQEYVHVJJLIZII-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.69
Rot. Bonds10

About [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine

[1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine (PubChem CID 176960192) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine.

Molecular Properties

Compound Name[1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine
PubChem CID176960192
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name[1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine
SMILESC=NOc1cc(Cn2cc(CN)cn2)c(OC)cc1Sc1cc(CC)ccc1OC.CN
InChIInChI=1S/C22H26N4O3S.CH5N/c1-5-15-6-7-18(27-3)21(8-15)30-22-10-19(28-4)17(9-20(22)29-24-2)14-26-13-16(11-23)12-25-26;1-2/h6-10,12-13H,2,5,11,14,23H2,1,3-4H3;2H2,1H3
InChIKeyAQEYVHVJJLIZII-UHFFFAOYSA-N
XLogP3.69
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 82929588
[1-[(2-propan-2-ylphenyl)methyl]pyrazol-4-yl]methanamine
CID 146194080
[1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine
CID 146195107
[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194420
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110538
methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960057
N-[[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62730862
[4-(2-methoxy-5-methylphenyl)sulfanylphenyl]methanamine
CID 117033206
4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
CID 102669740
[1-[(2-methylquinolin-4-yl)methyl]pyrazol-4-yl]methanamine
CID 79241282
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]methanamine
CID 82292082

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine?
The IUPAC name of [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine (CID 176960192) is [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine.
What is the SMILES notation for [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine?
The canonical SMILES for [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine is C=NOc1cc(Cn2cc(CN)cn2)c(OC)cc1Sc1cc(CC)ccc1OC.CN.
What is the InChIKey of [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine?
The InChIKey is AQEYVHVJJLIZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.CH5N/c1-5-15-6-7-18(27-3)21(8-15)30-22-10-19(28-4)17(9-20(22)29-24-2)14-26-13-16(11-23)12-25-26;1-2/h6-10,12-13H,2,5,11,14,23H2,1,3-4H3;2H2,1H3.
What are the key properties of [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine?
[1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine has a molecular weight of 457.60 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methoxy-5-(methylideneamino)oxyphenyl]methyl]pyrazol-4-yl]methanamine;methanamine is sourced from PubChem (CID 176960192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).