2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide

C23H26FN5O2S — CID 55451935

IUPAC2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)CC1
InChIInChI=1S/C23H26FN5O2S/c1-3-8-25-21(30)15-27-9-11-28(12-10-27)22(31)20-13-19-16(2)26-29(23(19)32-20)14-17-4-6-18(24)7-5-17/h3-7,13H,1,8-12,14-15H2,2H3,(H,25,30)
InChIKeyTYYLDJKESSEWQZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.65
Rot. Bonds7

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

2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55451935) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55451935
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)CC1
InChIInChI=1S/C23H26FN5O2S/c1-3-8-25-21(30)15-27-9-11-28(12-10-27)22(31)20-13-19-16(2)26-29(23(19)32-20)14-17-4-6-18(24)7-5-17/h3-7,13H,1,8-12,14-15H2,2H3,(H,25,30)
InChIKeyTYYLDJKESSEWQZ-UHFFFAOYSA-N
XLogP2.65
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17458444
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880
[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 46578860
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46656222
(2-ethylmorpholin-4-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 42892420
azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 154835011
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 47074511
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
1-[(4-fluorophenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 17463930
N-ethyl-2-[4-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperazin-1-yl]acetamide
CID 36520985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55451935) is 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)CC1.
What is the InChIKey of 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is TYYLDJKESSEWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-3-8-25-21(30)15-27-9-11-28(12-10-27)22(31)20-13-19-16(2)26-29(23(19)32-20)14-17-4-6-18(24)7-5-17/h3-7,13H,1,8-12,14-15H2,2H3,(H,25,30).
What are the key properties of 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 455.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55451935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).