1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine

C22H27N5 — CID 119110021

IUPAC1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine
SMILESc1ccc(N2CCN(Cc3ccccc3CNCc3ccn[nH]3)CC2)cc1
InChIInChI=1S/C22H27N5/c1-2-8-22(9-3-1)27-14-12-26(13-15-27)18-20-7-5-4-6-19(20)16-23-17-21-10-11-24-25-21/h1-11,23H,12-18H2,(H,24,25)
InChIKeyMPFKMJIWWDLEBE-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine

1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine (PubChem CID 119110021) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine
PubChem CID119110021
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine
SMILESc1ccc(N2CCN(Cc3ccccc3CNCc3ccn[nH]3)CC2)cc1
InChIInChI=1S/C22H27N5/c1-2-8-22(9-3-1)27-14-12-26(13-15-27)18-20-7-5-4-6-19(20)16-23-17-21-10-11-24-25-21/h1-11,23H,12-18H2,(H,24,25)
InChIKeyMPFKMJIWWDLEBE-UHFFFAOYSA-N
XLogP3.02
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
The IUPAC name of 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine (CID 119110021) is 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine is c1ccc(N2CCN(Cc3ccccc3CNCc3ccn[nH]3)CC2)cc1.
What is the InChIKey of 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
The InChIKey is MPFKMJIWWDLEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-2-8-22(9-3-1)27-14-12-26(13-15-27)18-20-7-5-4-6-19(20)16-23-17-21-10-11-24-25-21/h1-11,23H,12-18H2,(H,24,25).
What are the key properties of 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine?
1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine has a molecular weight of 361.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)methanamine is sourced from PubChem (CID 119110021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).