5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol

C45H70N12O5 — CID 167581665

IUPAC5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
SMILESCCn1cc(-c2cc(N)c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CCn1cc(-c2cc([N+](=O)[O-])c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CO
InChIInChI=1S/C22H32N6O3.C22H34N6O.CH4O/c1-4-27-16-17(15-23-27)19-13-21(28(29)30)22(31-3)14-20(19)26-7-5-18(6-8-26)25-11-9-24(2)10-12-25;1-4-28-16-17(15-24-28)19-13-20(23)22(29-3)14-21(19)27-7-5-18(6-8-27)26-11-9-25(2)10-12-26;1-2/h13-16,18H,4-12H2,1-3H3;13-16,18H,4-12,23H2,1-3H3;2H,1H3
InChIKeyHGGRNSKLNCBIJK-UHFFFAOYSA-N
MW859.13 g/mol
LogP4.69
Rot. Bonds11

About 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol

5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol (PubChem CID 167581665) has the molecular formula C45H70N12O5 and a molecular weight of 859.13 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
PubChem CID167581665
Molecular FormulaC45H70N12O5
Molecular Weight859.13 g/mol
Exact Mass858.56
IUPAC Name5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
SMILESCCn1cc(-c2cc(N)c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CCn1cc(-c2cc([N+](=O)[O-])c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CO
InChIInChI=1S/C22H32N6O3.C22H34N6O.CH4O/c1-4-27-16-17(15-23-27)19-13-21(28(29)30)22(31-3)14-20(19)26-7-5-18(6-8-26)25-11-9-24(2)10-12-25;1-4-28-16-17(15-24-28)19-13-20(23)22(29-3)14-21(19)27-7-5-18(6-8-27)26-11-9-25(2)10-12-26;1-2/h13-16,18H,4-12H2,1-3H3;13-16,18H,4-12,23H2,1-3H3;2H,1H3
InChIKeyHGGRNSKLNCBIJK-UHFFFAOYSA-N
XLogP4.69
TPSA162.93 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.13
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838663
1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-N,N-dimethylpiperidin-4-amine
CID 156744525
1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
CID 167652742
methanol;2-methoxy-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]aniline;1-[4-(3-methoxy-4-nitrophenyl)cyclohexyl]-4-methylpiperazine
CID 167675929
tert-butyl 2-tert-butyl-4-fluoro-4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166095577
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 175472470
3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 175549379
5-ethyl-2-methoxy-4-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]aniline
CID 177085199
CID 163933278
CID 163933278

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol (CID 167581665) is 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol is CCn1cc(-c2cc(N)c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CCn1cc(-c2cc([N+](=O)[O-])c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CO.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol?
The InChIKey is HGGRNSKLNCBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3.C22H34N6O.CH4O/c1-4-27-16-17(15-23-27)19-13-21(28(29)30)22(31-3)14-20(19)26-7-5-18(6-8-26)25-11-9-24(2)10-12-25;1-4-28-16-17(15-24-28)19-13-20(23)22(29-3)14-21(19)27-7-5-18(6-8-27)26-11-9-25(2)10-12-26;1-2/h13-16,18H,4-12H2,1-3H3;13-16,18H,4-12,23H2,1-3H3;2H,1H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol?
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol has a molecular weight of 859.13 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol is sourced from PubChem (CID 167581665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).