5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide

C22H32BrN5O2S — CID 139208213

IUPAC5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCCn1nc(C)c(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCCC(C)C)s2)CC1
InChIInChI=1S/C22H32BrN5O2S/c1-5-28-20(19(23)16(4)25-28)22(30)27-12-10-26(11-13-27)14-17-6-7-18(31-17)21(29)24-9-8-15(2)3/h6-7,15H,5,8-14H2,1-4H3,(H,24,29)
InChIKeyCIJNWWHGISIHFV-UHFFFAOYSA-N
MW510.50 g/mol
LogP3.77
Rot. Bonds8

About 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide

5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide (PubChem CID 139208213) has the molecular formula C22H32BrN5O2S and a molecular weight of 510.50 g/mol. Its IUPAC name is 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide
PubChem CID139208213
Molecular FormulaC22H32BrN5O2S
Molecular Weight510.50 g/mol
Exact Mass509.15
IUPAC Name5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCCn1nc(C)c(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCCC(C)C)s2)CC1
InChIInChI=1S/C22H32BrN5O2S/c1-5-28-20(19(23)16(4)25-28)22(30)27-12-10-26(11-13-27)14-17-6-7-18(31-17)21(29)24-9-8-15(2)3/h6-7,15H,5,8-14H2,1-4H3,(H,24,29)
InChIKeyCIJNWWHGISIHFV-UHFFFAOYSA-N
XLogP3.77
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9776991, Example 52
CID 118112734
US9776991, Example 13
CID 139208211
4-bromo-1-methyl-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide
CID 1236038
4-bromo-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-ethyl-2-thiophenecarboxamide
CID 1245602
N-({1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
CID 16187961
2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42285750
N,N,1-trimethyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 97461922
N-Cyclohexyl-6-methyl-5-(3-methylbutyl)-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272530
N-Cyclohexyl-6-methyl-4-oxo-5-[3-(propylsulfanyl)propyl]-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272540
5,6-dimethyl-N~6~-(3-methylbutyl)-4-oxo-N~2~-(2-thien-2-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278869
N6-Cyclopentyl-5-ethyl-6-methyl-4-oxo-N2-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2,6-dicarboxamide
CID 46279068
N6-Cyclopentyl-6-methyl-4-oxo-5-propyl-N2-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2,6-dicarboxamide
CID 46279133

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide (CID 139208213) is 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide is CCn1nc(C)c(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCCC(C)C)s2)CC1.
What is the InChIKey of 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The InChIKey is CIJNWWHGISIHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN5O2S/c1-5-28-20(19(23)16(4)25-28)22(30)27-12-10-26(11-13-27)14-17-6-7-18(31-17)21(29)24-9-8-15(2)3/h6-7,15H,5,8-14H2,1-4H3,(H,24,29).
What are the key properties of 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide has a molecular weight of 510.50 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 139208213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).