N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C22H26FN5O2S — CID 46231932

IUPACN-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1
InChIInChI=1S/C22H26FN5O2S/c1-14(13-27-8-10-28(11-9-27)15(2)29)24-21(30)19-12-17-20(25-26(3)22(17)31-19)16-6-4-5-7-18(16)23/h4-7,12,14H,8-11,13H2,1-3H3,(H,24,30)
InChIKeyVEXWNKYGWUAGTB-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.72
Rot. Bonds5

About N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46231932) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46231932
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC NameN-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1
InChIInChI=1S/C22H26FN5O2S/c1-14(13-27-8-10-28(11-9-27)15(2)29)24-21(30)19-12-17-20(25-26(3)22(17)31-19)16-6-4-5-7-18(16)23/h4-7,12,14H,8-11,13H2,1-3H3,(H,24,30)
InChIKeyVEXWNKYGWUAGTB-UHFFFAOYSA-N
XLogP2.72
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 46231932) is N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is CC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1.
What is the InChIKey of N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is VEXWNKYGWUAGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-14(13-27-8-10-28(11-9-27)15(2)29)24-21(30)19-12-17-20(25-26(3)22(17)31-19)16-6-4-5-7-18(16)23/h4-7,12,14H,8-11,13H2,1-3H3,(H,24,30).
What are the key properties of N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46231932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).