N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide

C21H22FN5O2S — CID 51999302

IUPACN-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide
SMILESCn1nc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1NC(=O)c1cccs1
InChIInChI=1S/C21H22FN5O2S/c1-25-19(23-20(28)18-6-3-11-30-18)13-17(24-25)21(29)27-9-7-26(8-10-27)14-15-4-2-5-16(22)12-15/h2-6,11-13H,7-10,14H2,1H3,(H,23,28)
InChIKeyCPHYYNZVKCNEFC-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.83
Rot. Bonds5

About N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide

N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 51999302) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide
PubChem CID51999302
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide
SMILESCn1nc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1NC(=O)c1cccs1
InChIInChI=1S/C21H22FN5O2S/c1-25-19(23-20(28)18-6-3-11-30-18)13-17(24-25)21(29)27-9-7-26(8-10-27)14-15-4-2-5-16(22)12-15/h2-6,11-13H,7-10,14H2,1H3,(H,23,28)
InChIKeyCPHYYNZVKCNEFC-UHFFFAOYSA-N
XLogP2.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 828777
N-(3-fluorophenyl)-1-methyl-5-(thiophene-2-carbonylamino)pyrazole-3-carboxamide
CID 51999140
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
N-[(2R)-butan-2-yl]-1-methyl-5-(thiophene-2-carbonylamino)pyrazole-3-carboxamide
CID 51999172
[7-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441761
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridazin-3-ylmethanone
CID 70730781
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45481216
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
N-[3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]furan-2-carboxamide
CID 51999108

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide (CID 51999302) is N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide is Cn1nc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1NC(=O)c1cccs1.
What is the InChIKey of N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is CPHYYNZVKCNEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-25-19(23-20(28)18-6-3-11-30-18)13-17(24-25)21(29)27-9-7-26(8-10-27)14-15-4-2-5-16(22)12-15/h2-6,11-13H,7-10,14H2,1H3,(H,23,28).
What are the key properties of N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide?
N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 51999302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).