(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C18H27N5 — CID 95582636

IUPAC(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CN[C@@H](C)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N5/c1-14(19-12-17-13-20-21-15(17)2)16-4-6-18(7-5-16)23-10-8-22(3)9-11-23/h4-7,13-14,19H,8-12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyMKQVMGRMYKPHTB-AWEZNQCLSA-N
MW313.45 g/mol
LogP2.32
Rot. Bonds5

About (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 95582636) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID95582636
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CN[C@@H](C)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N5/c1-14(19-12-17-13-20-21-15(17)2)16-4-6-18(7-5-16)23-10-8-22(3)9-11-23/h4-7,13-14,19H,8-12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyMKQVMGRMYKPHTB-AWEZNQCLSA-N
XLogP2.32
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 95582636) is (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CN[C@@H](C)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is MKQVMGRMYKPHTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N5/c1-14(19-12-17-13-20-21-15(17)2)16-4-6-18(7-5-16)23-10-8-22(3)9-11-23/h4-7,13-14,19H,8-12H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 313.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 95582636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).