3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione

C22H24F3N5O5 — CID 87742879

IUPAC3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C(Cc2cnn(Cc3ccccc3C(F)(F)F)c2)OC)c([N+](=O)[O-])c1=O
InChIInChI=1S/C22H24F3N5O5/c1-3-4-9-29-20(31)19(30(33)34)18(27-21(29)32)17(35-2)10-14-11-26-28(12-14)13-15-7-5-6-8-16(15)22(23,24)25/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,27,32)
InChIKeyNJAXUVLZUBPEQM-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.44
Rot. Bonds10

About 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione

3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 87742879) has the molecular formula C22H24F3N5O5 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID87742879
Molecular FormulaC22H24F3N5O5
Molecular Weight495.46 g/mol
Exact Mass495.17
IUPAC Name3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C(Cc2cnn(Cc3ccccc3C(F)(F)F)c2)OC)c([N+](=O)[O-])c1=O
InChIInChI=1S/C22H24F3N5O5/c1-3-4-9-29-20(31)19(30(33)34)18(27-21(29)32)17(35-2)10-14-11-26-28(12-14)13-15-7-5-6-8-16(15)22(23,24)25/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,27,32)
InChIKeyNJAXUVLZUBPEQM-UHFFFAOYSA-N
XLogP3.44
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91537824
3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91555825
5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 90970202
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738535
3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
CID 87739532
3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87740003
3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182679
6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 91364605
6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 90808576
3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 166372333
N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 107353549
3-butyl-8-chloro-1-[3-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propyl]-7H-purine-2,6-dione
CID 59395800

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 87742879) is 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione is CCCCn1c(=O)[nH]c(C(Cc2cnn(Cc3ccccc3C(F)(F)F)c2)OC)c([N+](=O)[O-])c1=O.
What is the InChIKey of 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is NJAXUVLZUBPEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O5/c1-3-4-9-29-20(31)19(30(33)34)18(27-21(29)32)17(35-2)10-14-11-26-28(12-14)13-15-7-5-6-8-16(15)22(23,24)25/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,27,32).
What are the key properties of 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione?
3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 495.46 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 87742879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).