1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine

C109H127ClN18O6 — CID 158442112

About 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine

1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine (PubChem CID 158442112) has the molecular formula C109H127ClN18O6 and a molecular weight of 1820.79 g/mol. Its IUPAC name is 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine.

Molecular Properties

• Compound Name: 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
• PubChem CID: 158442112
• Molecular Formula: C109H127ClN18O6
• Molecular Weight: 1820.79 g/mol
• Exact Mass: 1818.99
• IUPAC Name: 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2CN2CCOCC2)cc1OC.Clc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CCN3CCCC3)CC2)cc1.c1ccc(-n2cc(CNCCN3CCCC3)c(-c3ccc4c(c3)OCCO4)n2)cc1.c1ccc(Cn2cc(CNCc3ccc(CN4CCOCC4)cc3)c(-c3cccnc3)n2)cc1
• InChI: InChI=1S/C30H34N4O3.C28H31N5O.C27H34ClN5.C24H28N4O2/c1-35-28-13-12-23(18-29(28)36-2)30-26(22-34(32-30)27-10-4-3-5-11-27)20-31-19-24-8-6-7-9-25(24)21-33-14-16-37-17-15-33;1-2-5-24(6-3-1)21-33-22-27(28(31-33)26-7-4-12-29-18-26)19-30-17-23-8-10-25(11-9-23)20-32-13-15-34-16-14-32;28-26-10-8-24(9-11-26)27-25(22-33(29-27)20-23-6-2-1-3-7-23)21-32-18-16-31(17-19-32)15-14-30-12-4-5-13-30;1-2-6-21(7-3-1)28-18-20(17-25-10-13-27-11-4-5-12-27)24(26-28)19-8-9-22-23(16-19)30-15-14-29-22/h3-13,18,22,31H,14-17,19-21H2,1-2H3;1-12,18,22,30H,13-17,19-21H2;1-3,6-11,22H,4-5,12-21H2;1-3,6-9,16,18,25H,4-5,10-15,17H2
• InChIKey: HCYHBVMIISXYNZ-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 195.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.79
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?

The IUPAC name of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine (CID 158442112) is 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine.

What is the SMILES notation for 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?

The canonical SMILES for 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine is COc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2CN2CCOCC2)cc1OC.Clc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CCN3CCCC3)CC2)cc1.c1ccc(-n2cc(CNCCN3CCCC3)c(-c3ccc4c(c3)OCCO4)n2)cc1.c1ccc(Cn2cc(CNCc3ccc(CN4CCOCC4)cc3)c(-c3cccnc3)n2)cc1.

What is the InChIKey of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?

The InChIKey is HCYHBVMIISXYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.C28H31N5O.C27H34ClN5.C24H28N4O2/c1-35-28-13-12-23(18-29(28)36-2)30-26(22-34(32-30)27-10-4-3-5-11-27)20-31-19-24-8-6-7-9-25(24)21-33-14-16-37-17-15-33;1-2-5-24(6-3-1)21-33-22-27(28(31-33)26-7-4-12-29-18-26)19-30-17-23-8-10-25(11-9-23)20-32-13-15-34-16-14-32;28-26-10-8-24(9-11-26)27-25(22-33(29-27)20-23-6-2-1-3-7-23)21-32-18-16-31(17-19-32)15-14-30-12-4-5-13-30;1-2-6-21(7-3-1)28-18-20(17-25-10-13-27-11-4-5-12-27)24(26-28)19-8-9-22-23(16-19)30-15-14-29-22/h3-13,18,22,31H,14-17,19-21H2,1-2H3;1-12,18,22,30H,13-17,19-21H2;1-3,6-11,22H,4-5,12-21H2;1-3,6-9,16,18,25H,4-5,10-15,17H2.

What are the key properties of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine?

1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine has a molecular weight of 1820.79 g/mol, XLogP of 16.75, 34 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine;N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-2-pyrrolidin-1-ylethanamine;N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[2-(morpholin-4-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 158442112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).