ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate

C20H17FN4O5 — CID 112805827

IUPACethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17FN4O5/c1-3-30-20(27)14-9-13(10-17(11-14)25(28)29)19(26)22-18-8-12(2)23-24(18)16-6-4-15(21)5-7-16/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyJKIMJCRECGHVHB-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.66
Rot. Bonds6

About ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 112805827) has the molecular formula C20H17FN4O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate
PubChem CID112805827
Molecular FormulaC20H17FN4O5
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Nameethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17FN4O5/c1-3-30-20(27)14-9-13(10-17(11-14)25(28)29)19(26)22-18-8-12(2)23-24(18)16-6-4-15(21)5-7-16/h4-11H,3H2,1-2H3,(H,22,26)
InChIKeyJKIMJCRECGHVHB-UHFFFAOYSA-N
XLogP3.66
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-amino-3-phenyl-1H-pyrazol-1-yl)-3-nitrobenzoate
CID 91231880
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569
ethyl 3-{3-t-butyl-5-[3-(4-fluorophenyl)ureido)-1H-pyrazol-1-yl}benzoate
CID 21867343
Ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 58851537
Ethyl 3-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 58851674
Ethyl 3-[3-tert-butyl-5-[(2,4-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
CID 58851744
Ethyl 3-(3-t-butyl-5-[3-(2-fluorophenyl)ureido]-1h-pyrazol-1-yl)benzoate
CID 58851754
Ethyl 3-[3-tert-butyl-5-[(3,5-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
CID 67271718
Ethyl 3-[3-tert-butyl-5-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
CID 67272010
Ethyl 3-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
CID 67272059
Ethyl 3-[3-tert-butyl-5-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
CID 67272461
Ethyl 3-[3-tert-butyl-5-[(2,3,4-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalene-1-carboxylate
CID 67272780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate (CID 112805827) is ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is JKIMJCRECGHVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5/c1-3-30-20(27)14-9-13(10-17(11-14)25(28)29)19(26)22-18-8-12(2)23-24(18)16-6-4-15(21)5-7-16/h4-11H,3H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 412.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 112805827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).