[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C26H25FN4O3S — CID 46578860

IUPAC[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3cc4c(C)nn(Cc5ccc(F)cc5)c4s3)CC2)c1
InChIInChI=1S/C26H25FN4O3S/c1-17-22-15-23(35-26(22)31(28-17)16-18-6-8-20(27)9-7-18)25(33)30-12-10-29(11-13-30)24(32)19-4-3-5-21(14-19)34-2/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyRNHDMXPALFDJMT-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.20
Rot. Bonds5

About [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 46578860) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID46578860
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3cc4c(C)nn(Cc5ccc(F)cc5)c4s3)CC2)c1
InChIInChI=1S/C26H25FN4O3S/c1-17-22-15-23(35-26(22)31(28-17)16-18-6-8-20(27)9-7-18)25(33)30-12-10-29(11-13-30)24(32)19-4-3-5-21(14-19)34-2/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyRNHDMXPALFDJMT-UHFFFAOYSA-N
XLogP4.20
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 46578860) is [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C(=O)c3cc4c(C)nn(Cc5ccc(F)cc5)c4s3)CC2)c1.
What is the InChIKey of [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is RNHDMXPALFDJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-17-22-15-23(35-26(22)31(28-17)16-18-6-8-20(27)9-7-18)25(33)30-12-10-29(11-13-30)24(32)19-4-3-5-21(14-19)34-2/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 492.58 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 46578860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).