4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C20H28BrN5O — CID 56564755

IUPAC4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC(C)N2CCN(c3ccccc3)CC2)c1Br
InChIInChI=1S/C20H28BrN5O/c1-14(2)18-17(21)19(24-23-18)20(27)22-13-15(3)25-9-11-26(12-10-25)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyKSGNLDLQCIMPKX-UHFFFAOYSA-N
MW434.38 g/mol
LogP3.24
Rot. Bonds6

About 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56564755) has the molecular formula C20H28BrN5O and a molecular weight of 434.38 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56564755
Molecular FormulaC20H28BrN5O
Molecular Weight434.38 g/mol
Exact Mass433.15
IUPAC Name4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC(C)N2CCN(c3ccccc3)CC2)c1Br
InChIInChI=1S/C20H28BrN5O/c1-14(2)18-17(21)19(24-23-18)20(27)22-13-15(3)25-9-11-26(12-10-25)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyKSGNLDLQCIMPKX-UHFFFAOYSA-N
XLogP3.24
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56564755) is 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCC(C)N2CCN(c3ccccc3)CC2)c1Br.
What is the InChIKey of 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is KSGNLDLQCIMPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O/c1-14(2)18-17(21)19(24-23-18)20(27)22-13-15(3)25-9-11-26(12-10-25)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 434.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).