methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate

C19H24N6O4 — CID 126809518

IUPACmethyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N2CCC(c3nc(N(C)C)n[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N6O4/c1-23(2)19-20-18(21-22-19)14-8-10-24(11-9-14)15-6-4-13(5-7-17(26)29-3)12-16(15)25(27)28/h4-7,12,14H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyVGFQMUKCUMFFAM-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.35
Rot. Bonds6

About methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate

methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate (PubChem CID 126809518) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
PubChem CID126809518
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Namemethyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N2CCC(c3nc(N(C)C)n[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N6O4/c1-23(2)19-20-18(21-22-19)14-8-10-24(11-9-14)15-6-4-13(5-7-17(26)29-3)12-16(15)25(27)28/h4-7,12,14H,8-11H2,1-3H3,(H,20,21,22)
InChIKeyVGFQMUKCUMFFAM-UHFFFAOYSA-N
XLogP2.35
TPSA117.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
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methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
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CID 72684929
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(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
CID 103536012
methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 52501996
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133487188
methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate (CID 126809518) is methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate is COC(=O)C=Cc1ccc(N2CCC(c3nc(N(C)C)n[nH]3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is VGFQMUKCUMFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-23(2)19-20-18(21-22-19)14-8-10-24(11-9-14)15-6-4-13(5-7-17(26)29-3)12-16(15)25(27)28/h4-7,12,14H,8-11H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate?
methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 400.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 126809518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).