(3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride

C26H32Cl2N6O6S — CID 161157795

IUPAC(3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride
SMILESCc1nn(C)cc1C(=O)Nc1cccc(CO)c1.Cc1nn(C)cc1C(=O)O.Nc1cccc(CO)c1.O=S(Cl)Cl
InChIInChI=1S/C13H15N3O2.C7H9NO.C6H8N2O2.Cl2OS/c1-9-12(7-16(2)15-9)13(18)14-11-5-3-4-10(6-11)8-17;8-7-3-1-2-6(4-7)5-9;1-4-5(6(9)10)3-8(2)7-4;1-4(2)3/h3-7,17H,8H2,1-2H3,(H,14,18);1-4,9H,5,8H2;3H,1-2H3,(H,9,10);
InChIKeyUPNGUAKBBCIWIV-UHFFFAOYSA-N
MW627.55 g/mol
LogP3.70
Rot. Bonds5

About (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride

(3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride (PubChem CID 161157795) has the molecular formula C26H32Cl2N6O6S and a molecular weight of 627.55 g/mol. Its IUPAC name is (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride.

Molecular Properties

Compound Name(3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride
PubChem CID161157795
Molecular FormulaC26H32Cl2N6O6S
Molecular Weight627.55 g/mol
Exact Mass626.15
IUPAC Name(3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride
SMILESCc1nn(C)cc1C(=O)Nc1cccc(CO)c1.Cc1nn(C)cc1C(=O)O.Nc1cccc(CO)c1.O=S(Cl)Cl
InChIInChI=1S/C13H15N3O2.C7H9NO.C6H8N2O2.Cl2OS/c1-9-12(7-16(2)15-9)13(18)14-11-5-3-4-10(6-11)8-17;8-7-3-1-2-6(4-7)5-9;1-4-5(6(9)10)3-8(2)7-4;1-4(2)3/h3-7,17H,8H2,1-2H3,(H,14,18);1-4,9H,5,8H2;3H,1-2H3,(H,9,10);
InChIKeyUPNGUAKBBCIWIV-UHFFFAOYSA-N
XLogP3.70
TPSA185.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.55
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride?
The IUPAC name of (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride (CID 161157795) is (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride.
What is the SMILES notation for (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride?
The canonical SMILES for (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride is Cc1nn(C)cc1C(=O)Nc1cccc(CO)c1.Cc1nn(C)cc1C(=O)O.Nc1cccc(CO)c1.O=S(Cl)Cl.
What is the InChIKey of (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride?
The InChIKey is UPNGUAKBBCIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C7H9NO.C6H8N2O2.Cl2OS/c1-9-12(7-16(2)15-9)13(18)14-11-5-3-4-10(6-11)8-17;8-7-3-1-2-6(4-7)5-9;1-4-5(6(9)10)3-8(2)7-4;1-4(2)3/h3-7,17H,8H2,1-2H3,(H,14,18);1-4,9H,5,8H2;3H,1-2H3,(H,9,10);.
What are the key properties of (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride?
(3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride has a molecular weight of 627.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methanol;1,3-dimethylpyrazole-4-carboxylic acid;N-[3-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;thionyl dichloride is sourced from PubChem (CID 161157795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).