6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride

C75H82Cl3F3N16O4 — CID 167593479

About 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride

6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride (PubChem CID 167593479) has the molecular formula C75H82Cl3F3N16O4 and a molecular weight of 1434.94 g/mol. Its IUPAC name is 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride.

Molecular Properties

• Compound Name: 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride
• PubChem CID: 167593479
• Molecular Formula: C75H82Cl3F3N16O4
• Molecular Weight: 1434.94 g/mol
• Exact Mass: 1432.57
• IUPAC Name: 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride
• SMILES: COc1ccc(CN2C(=O)c3cccc4c(CCl)ccc2c34)cc1.Cl.ClCc1ccnn1C1CCCCO1.[C-]#[N+]c1ccc(N2CCN(Cc3ccn[nH]3)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCN(Cc3ccnn3C3CCCCO3)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCNCC2)c(F)c1
• InChI: InChI=1S/C20H16ClNO2.C20H24FN5O.C15H16FN5.C11H12FN3.C9H13ClN2O.ClH/c1-24-15-8-5-13(6-9-15)12-22-18-10-7-14(11-21)16-3-2-4-17(19(16)18)20(22)23;1-22-16-5-6-19(18(21)14-16)25-11-9-24(10-12-25)15-17-7-8-23-26(17)20-4-2-3-13-27-20;1-17-12-2-3-15(14(16)10-12)21-8-6-20(7-9-21)11-13-4-5-18-19-13;1-13-9-2-3-11(10(12)8-9)15-6-4-14-5-7-15;10-7-8-4-5-11-12(8)9-3-1-2-6-13-9;/h2-10H,11-12H2,1H3;5-8,14,20H,2-4,9-13,15H2;2-5,10H,6-9,11H2,(H,18,19);2-3,8,14H,4-7H2;4-5,9H,1-3,6-7H2;1H
• InChIKey: OGRFSNXMFVIOLC-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 153.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.94
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride?

The IUPAC name of 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride (CID 167593479) is 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride.

What is the SMILES notation for 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride?

The canonical SMILES for 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride is COc1ccc(CN2C(=O)c3cccc4c(CCl)ccc2c34)cc1.Cl.ClCc1ccnn1C1CCCCO1.[C-]#[N+]c1ccc(N2CCN(Cc3ccn[nH]3)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCN(Cc3ccnn3C3CCCCO3)CC2)c(F)c1.[C-]#[N+]c1ccc(N2CCNCC2)c(F)c1.

What is the InChIKey of 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride?

The InChIKey is OGRFSNXMFVIOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2.C20H24FN5O.C15H16FN5.C11H12FN3.C9H13ClN2O.ClH/c1-24-15-8-5-13(6-9-15)12-22-18-10-7-14(11-21)16-3-2-4-17(19(16)18)20(22)23;1-22-16-5-6-19(18(21)14-16)25-11-9-24(10-12-25)15-17-7-8-23-26(17)20-4-2-3-13-27-20;1-17-12-2-3-15(14(16)10-12)21-8-6-20(7-9-21)11-13-4-5-18-19-13;1-13-9-2-3-11(10(12)8-9)15-6-4-14-5-7-15;10-7-8-4-5-11-12(8)9-3-1-2-6-13-9;/h2-10H,11-12H2,1H3;5-8,14,20H,2-4,9-13,15H2;2-5,10H,6-9,11H2,(H,18,19);2-3,8,14H,4-7H2;4-5,9H,1-3,6-7H2;1H.

What are the key properties of 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride?

6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride has a molecular weight of 1434.94 g/mol, XLogP of 15.29, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;5-(chloromethyl)-1-(oxan-2-yl)pyrazole;1-(2-fluoro-4-isocyanophenyl)-4-[[2-(oxan-2-yl)pyrazol-3-yl]methyl]piperazine;1-(2-fluoro-4-isocyanophenyl)piperazine;1-(2-fluoro-4-isocyanophenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 167593479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).