ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate

C18H21F2N5O4 — CID 56538923

IUPACethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C(F)F
InChIInChI=1S/C18H21F2N5O4/c1-2-29-18(26)15-11-21-24(16(15)17(19)20)12-22-7-9-23(10-8-22)13-3-5-14(6-4-13)25(27)28/h3-6,11,17H,2,7-10,12H2,1H3
InChIKeyPOJYLIMBTXONBX-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.69
Rot. Bonds7

About ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate (PubChem CID 56538923) has the molecular formula C18H21F2N5O4 and a molecular weight of 409.39 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
PubChem CID56538923
Molecular FormulaC18H21F2N5O4
Molecular Weight409.39 g/mol
Exact Mass409.16
IUPAC Nameethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C(F)F
InChIInChI=1S/C18H21F2N5O4/c1-2-29-18(26)15-11-21-24(16(15)17(19)20)12-22-7-9-23(10-8-22)13-3-5-14(6-4-13)25(27)28/h3-6,11,17H,2,7-10,12H2,1H3
InChIKeyPOJYLIMBTXONBX-UHFFFAOYSA-N
XLogP2.69
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541279
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 56575572
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 46498764
5-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 62891440
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate (CID 56538923) is ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is POJYLIMBTXONBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O4/c1-2-29-18(26)15-11-21-24(16(15)17(19)20)12-22-7-9-23(10-8-22)13-3-5-14(6-4-13)25(27)28/h3-6,11,17H,2,7-10,12H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56538923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).