3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane

C32H44Cl2N6O5 — CID 142256602

IUPAC3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane
SMILESCC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(Oc4cccc(C(=O)O)c4)c(Cl)c3Cl)n[nH]2)CC1.CC(C)C.CNC.[H]N=C
InChIInChI=1S/C25H24Cl2N4O5.C4H10.C2H7N.CH3N/c1-14(32)28-13-22(33)31-9-7-15(8-10-31)19-12-20(30-29-19)18-5-6-21(24(27)23(18)26)36-17-4-2-3-16(11-17)25(34)35;1-4(2)3;1-3-2;1-2/h2-6,11-12,15H,7-10,13H2,1H3,(H,28,32)(H,29,30)(H,34,35);4H,1-3H3;3H,1-2H3;2H,1H2
InChIKeyFZMZPPRBRULAGM-UHFFFAOYSA-N
MW663.65 g/mol
LogP6.48
Rot. Bonds7

About 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane

3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane (PubChem CID 142256602) has the molecular formula C32H44Cl2N6O5 and a molecular weight of 663.65 g/mol. Its IUPAC name is 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane.

Molecular Properties

Compound Name3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane
PubChem CID142256602
Molecular FormulaC32H44Cl2N6O5
Molecular Weight663.65 g/mol
Exact Mass662.28
IUPAC Name3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane
SMILESCC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(Oc4cccc(C(=O)O)c4)c(Cl)c3Cl)n[nH]2)CC1.CC(C)C.CNC.[H]N=C
InChIInChI=1S/C25H24Cl2N4O5.C4H10.C2H7N.CH3N/c1-14(32)28-13-22(33)31-9-7-15(8-10-31)19-12-20(30-29-19)18-5-6-21(24(27)23(18)26)36-17-4-2-3-16(11-17)25(34)35;1-4(2)3;1-3-2;1-2/h2-6,11-12,15H,7-10,13H2,1H3,(H,28,32)(H,29,30)(H,34,35);4H,1-3H3;3H,1-2H3;2H,1H2
InChIKeyFZMZPPRBRULAGM-UHFFFAOYSA-N
XLogP6.48
TPSA160.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.65
LogP ≤ 56.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide
CID 59087190
3-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 23530948
[3-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]urea
CID 56716669
(2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide
CID 158985276
N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
CID 142256631
N-[2-[4-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
CID 142256642
(2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
CID 59087225
1-azabicyclo[2.2.2]octan-2-yl-[4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 138808918
5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1H-pyrazole-3-carboxamide
CID 91628861
2-(dimethylamino)-1-[4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 71819748
N-[2-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 60712509
3-methoxy-N-[2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 136522528

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane?
The IUPAC name of 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane (CID 142256602) is 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane.
What is the SMILES notation for 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane?
The canonical SMILES for 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane is CC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(Oc4cccc(C(=O)O)c4)c(Cl)c3Cl)n[nH]2)CC1.CC(C)C.CNC.[H]N=C.
What is the InChIKey of 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane?
The InChIKey is FZMZPPRBRULAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O5.C4H10.C2H7N.CH3N/c1-14(32)28-13-22(33)31-9-7-15(8-10-31)19-12-20(30-29-19)18-5-6-21(24(27)23(18)26)36-17-4-2-3-16(11-17)25(34)35;1-4(2)3;1-3-2;1-2/h2-6,11-12,15H,7-10,13H2,1H3,(H,28,32)(H,29,30)(H,34,35);4H,1-3H3;3H,1-2H3;2H,1H2.
What are the key properties of 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane?
3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane has a molecular weight of 663.65 g/mol, XLogP of 6.48, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane is sourced from PubChem (CID 142256602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).