4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H28BrN5O2 — CID 56565279

IUPAC4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCCNC(=O)CN1CCC(NC(=O)c2n[nH]c(C(C)C)c2Br)CC1
InChIInChI=1S/C17H28BrN5O2/c1-4-7-19-13(24)10-23-8-5-12(6-9-23)20-17(25)16-14(18)15(11(2)3)21-22-16/h11-12H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,21,22)
InChIKeyMFPAVWXDDGSMEH-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.02
Rot. Bonds7

About 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56565279) has the molecular formula C17H28BrN5O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56565279
Molecular FormulaC17H28BrN5O2
Molecular Weight414.35 g/mol
Exact Mass413.14
IUPAC Name4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCCNC(=O)CN1CCC(NC(=O)c2n[nH]c(C(C)C)c2Br)CC1
InChIInChI=1S/C17H28BrN5O2/c1-4-7-19-13(24)10-23-8-5-12(6-9-23)20-17(25)16-14(18)15(11(2)3)21-22-16/h11-12H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,21,22)
InChIKeyMFPAVWXDDGSMEH-UHFFFAOYSA-N
XLogP2.02
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-propan-2-yl-N-pyrrolidin-3-yl-1H-pyrazole-3-carboxamide
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CID 119853535
2-methyl-3-(methylamino)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119853534
2-hydroxy-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55842838
2-amino-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 119946633
2-amino-2-(4-methylphenyl)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]acetamide
CID 120669746
4,5-dibromo-N-(1-methylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 19508558
2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111990748
2-[4-[[2-[cyclopropyl(methyl)amino]acetyl]amino]piperidin-1-yl]-N-propylacetamide
CID 60504083
2-[4-[[N-ethyl-N'-(2-hydroxyethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990760
N-propyl-2-[4-[(5-propyl-1,3,4-thiadiazol-2-yl)carbamoylamino]piperidin-1-yl]acetamide
CID 86987716
2-[4-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111992764

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56565279) is 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CCCNC(=O)CN1CCC(NC(=O)c2n[nH]c(C(C)C)c2Br)CC1.
What is the InChIKey of 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is MFPAVWXDDGSMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN5O2/c1-4-7-19-13(24)10-23-8-5-12(6-9-23)20-17(25)16-14(18)15(11(2)3)21-22-16/h11-12H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,21,22).
What are the key properties of 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 414.35 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56565279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).