6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione

C20H22FN5O5 — CID 87738535

IUPAC6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(-c2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(C(C)OC)c1=O
InChIInChI=1S/C20H22FN5O5/c1-4-9-24-17(18(26(29)30)19(27)25(20(24)28)13(2)31-3)15-10-22-23(12-15)11-14-7-5-6-8-16(14)21/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyKXXUEKIYJAVAMZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.54
Rot. Bonds8

About 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione

6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 87738535) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID87738535
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(-c2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(C(C)OC)c1=O
InChIInChI=1S/C20H22FN5O5/c1-4-9-24-17(18(26(29)30)19(27)25(20(24)28)13(2)31-3)15-10-22-23(12-15)11-14-7-5-6-8-16(14)21/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyKXXUEKIYJAVAMZ-UHFFFAOYSA-N
XLogP2.54
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738536
6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 91364605
3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87740003
3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
CID 87739532
3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
CID 173146031
1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69180303
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 173145712
1-[(2-fluorophenyl)methyl]-4-[2-(2-methylpentyl)phenyl]pyrazole
CID 91610958
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182498
3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87739191
3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
CID 90922776

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione (CID 87738535) is 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1c(-c2cnn(Cc3ccccc3F)c2)c([N+](=O)[O-])c(=O)n(C(C)OC)c1=O.
What is the InChIKey of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is KXXUEKIYJAVAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5/c1-4-9-24-17(18(26(29)30)19(27)25(20(24)28)13(2)31-3)15-10-22-23(12-15)11-14-7-5-6-8-16(14)21/h5-8,10,12-13H,4,9,11H2,1-3H3.
What are the key properties of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione?
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 431.42 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 87738535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).