N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide

C23H29N5O2S — CID 46231931

IUPACN-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1
InChIInChI=1S/C23H29N5O2S/c1-15-5-7-18(8-6-15)21-19-13-20(31-23(19)26(4)25-21)22(30)24-16(2)14-27-9-11-28(12-10-27)17(3)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,30)
InChIKeyHXEWFZXRPYVCFM-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.89
Rot. Bonds5

About N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide

N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46231931) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46231931
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1
InChIInChI=1S/C23H29N5O2S/c1-15-5-7-18(8-6-15)21-19-13-20(31-23(19)26(4)25-21)22(30)24-16(2)14-27-9-11-28(12-10-27)17(3)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,30)
InChIKeyHXEWFZXRPYVCFM-UHFFFAOYSA-N
XLogP2.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.89
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]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 46231931) is N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide is CC(=O)N1CCN(CC(C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1.
What is the InChIKey of N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is HXEWFZXRPYVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-15-5-7-18(8-6-15)21-19-13-20(31-23(19)26(4)25-21)22(30)24-16(2)14-27-9-11-28(12-10-27)17(3)29/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,30).
What are the key properties of N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide?
N-[1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 439.59 g/mol, XLogP of 2.89, 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]-1-methyl-3-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46231931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).