methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate

C22H21FN4O5 — CID 55673490

IUPACmethyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H21FN4O5/c1-22(2,3)18-12-19(26(25-18)16-7-5-15(23)6-8-16)24-20(28)13-9-14(21(29)32-4)11-17(10-13)27(30)31/h5-12H,1-4H3,(H,24,28)
InChIKeyICFOHPMWSHGZMM-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.26
Rot. Bonds5

About methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate

methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 55673490) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate
PubChem CID55673490
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Namemethyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H21FN4O5/c1-22(2,3)18-12-19(26(25-18)16-7-5-15(23)6-8-16)24-20(28)13-9-14(21(29)32-4)11-17(10-13)27(30)31/h5-12H,1-4H3,(H,24,28)
InChIKeyICFOHPMWSHGZMM-UHFFFAOYSA-N
XLogP4.26
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.26
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 methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate (CID 55673490) is methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is ICFOHPMWSHGZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-22(2,3)18-12-19(26(25-18)16-7-5-15(23)6-8-16)24-20(28)13-9-14(21(29)32-4)11-17(10-13)27(30)31/h5-12H,1-4H3,(H,24,28).
What are the key properties of methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 440.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55673490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).