N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine

C19H25ClN6O — CID 155735071

IUPACN-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine
SMILES[H]/N=C/c1cc(Cl)c(N2CCN(C3COC3)CC2C)cc1Nc1cnn(C)c1
InChIInChI=1S/C19H25ClN6O/c1-13-9-25(16-11-27-12-16)3-4-26(13)19-6-18(14(7-21)5-17(19)20)23-15-8-22-24(2)10-15/h5-8,10,13,16,21,23H,3-4,9,11-12H2,1-2H3/b21-7+
InChIKeyKNFUUCWDAMROQE-QPSGOUHRSA-N
MW388.90 g/mol
LogP2.72
Rot. Bonds5

About N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine

N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine (PubChem CID 155735071) has the molecular formula C19H25ClN6O and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine
PubChem CID155735071
Molecular FormulaC19H25ClN6O
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC NameN-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine
SMILES[H]/N=C/c1cc(Cl)c(N2CCN(C3COC3)CC2C)cc1Nc1cnn(C)c1
InChIInChI=1S/C19H25ClN6O/c1-13-9-25(16-11-27-12-16)3-4-26(13)19-6-18(14(7-21)5-17(19)20)23-15-8-22-24(2)10-15/h5-8,10,13,16,21,23H,3-4,9,11-12H2,1-2H3/b21-7+
InChIKeyKNFUUCWDAMROQE-QPSGOUHRSA-N
XLogP2.72
TPSA69.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine (CID 155735071) is N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine is [H]/N=C/c1cc(Cl)c(N2CCN(C3COC3)CC2C)cc1Nc1cnn(C)c1.
What is the InChIKey of N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine?
The InChIKey is KNFUUCWDAMROQE-QPSGOUHRSA-N. The full InChI is InChI=1S/C19H25ClN6O/c1-13-9-25(16-11-27-12-16)3-4-26(13)19-6-18(14(7-21)5-17(19)20)23-15-8-22-24(2)10-15/h5-8,10,13,16,21,23H,3-4,9,11-12H2,1-2H3/b21-7+.
What are the key properties of N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine?
N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine has a molecular weight of 388.90 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methanimidoyl-5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 155735071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).