3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide

C20H22N4O2S — CID 118770690

IUPAC3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1nn(CCC(N)=O)c(C)c1-c1cccc(C(=O)NCc2cccs2)c1
InChIInChI=1S/C20H22N4O2S/c1-13-19(14(2)24(23-13)9-8-18(21)25)15-5-3-6-16(11-15)20(26)22-12-17-7-4-10-27-17/h3-7,10-11H,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyIWRFGAMQKIZGLR-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.03
Rot. Bonds7

About 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide

3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 118770690) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID118770690
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1nn(CCC(N)=O)c(C)c1-c1cccc(C(=O)NCc2cccs2)c1
InChIInChI=1S/C20H22N4O2S/c1-13-19(14(2)24(23-13)9-8-18(21)25)15-5-3-6-16(11-15)20(26)22-12-17-7-4-10-27-17/h3-7,10-11H,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyIWRFGAMQKIZGLR-UHFFFAOYSA-N
XLogP3.03
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide (CID 118770690) is 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide is Cc1nn(CCC(N)=O)c(C)c1-c1cccc(C(=O)NCc2cccs2)c1.
What is the InChIKey of 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is IWRFGAMQKIZGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-19(14(2)24(23-13)9-8-18(21)25)15-5-3-6-16(11-15)20(26)22-12-17-7-4-10-27-17/h3-7,10-11H,8-9,12H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide?
3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 382.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-amino-3-oxopropyl)-3,5-dimethylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 118770690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).