N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C22H30N4O3S — CID 20856332

IUPACN-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1
InChIInChI=1S/C22H30N4O3S/c1-6-26(7-2)12-8-11-23-21(27)19-14-16-20(24-25(3)22(16)30-19)15-9-10-17(28-4)18(13-15)29-5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,23,27)
InChIKeyKRCSOCOFVGUMJG-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.78
Rot. Bonds10

About N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 20856332) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID20856332
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1
InChIInChI=1S/C22H30N4O3S/c1-6-26(7-2)12-8-11-23-21(27)19-14-16-20(24-25(3)22(16)30-19)15-9-10-17(28-4)18(13-15)29-5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,23,27)
InChIKeyKRCSOCOFVGUMJG-UHFFFAOYSA-N
XLogP3.78
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 20856332) is N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is CCN(CC)CCCNC(=O)c1cc2c(-c3ccc(OC)c(OC)c3)nn(C)c2s1.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is KRCSOCOFVGUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-6-26(7-2)12-8-11-23-21(27)19-14-16-20(24-25(3)22(16)30-19)15-9-10-17(28-4)18(13-15)29-5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,23,27).
What are the key properties of N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-(3,4-dimethoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 20856332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).