acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide

C15H22N4O5S — CID 175014218

IUPACacetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide
SMILESCC(=O)O.CNCc1cc(S(N)(=O)=O)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H18N4O3S.C2H4O2/c1-15-8-11-7-13(21(14,18)19)16-17(11)9-10-3-5-12(20-2)6-4-10;1-2(3)4/h3-7,15H,8-9H2,1-2H3,(H2,14,18,19);1H3,(H,3,4)
InChIKeyYLQDSIOHYOOLSR-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.40
Rot. Bonds6

About acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide

acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide (PubChem CID 175014218) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide.

Molecular Properties

Compound Nameacetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide
PubChem CID175014218
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Nameacetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide
SMILESCC(=O)O.CNCc1cc(S(N)(=O)=O)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H18N4O3S.C2H4O2/c1-15-8-11-7-13(21(14,18)19)16-17(11)9-10-3-5-12(20-2)6-4-10;1-2(3)4/h3-7,15H,8-9H2,1-2H3,(H2,14,18,19);1H3,(H,3,4)
InChIKeyYLQDSIOHYOOLSR-UHFFFAOYSA-N
XLogP0.40
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 167348254
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate
CID 172783189
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
3-[[3-[[3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
CID 25241935
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 177360111
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
ethane;formaldehyde;1-(4-methoxyphenyl)-N-methylmethanamine
CID 142914034
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 17052773

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide?
The IUPAC name of acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide (CID 175014218) is acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide.
What is the SMILES notation for acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide?
The canonical SMILES for acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide is CC(=O)O.CNCc1cc(S(N)(=O)=O)nn1Cc1ccc(OC)cc1.
What is the InChIKey of acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide?
The InChIKey is YLQDSIOHYOOLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S.C2H4O2/c1-15-8-11-7-13(21(14,18)19)16-17(11)9-10-3-5-12(20-2)6-4-10;1-2(3)4/h3-7,15H,8-9H2,1-2H3,(H2,14,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide?
acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide has a molecular weight of 370.43 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 175014218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).