(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one

C18H21N3O4 — CID 19543642

IUPAC(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-3-4-5-12-25-15-9-6-14(7-10-15)8-11-17(22)18-16(21(23)24)13-20(2)19-18/h6-11,13H,3-5,12H2,1-2H3/b11-8+
InChIKeyCNJDYAKUOAAFFK-DHZHZOJOSA-N
MW343.38 g/mol
LogP3.79
Rot. Bonds9

About (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one

(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one (PubChem CID 19543642) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
PubChem CID19543642
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-3-4-5-12-25-15-9-6-14(7-10-15)8-11-17(22)18-16(21(23)24)13-20(2)19-18/h6-11,13H,3-5,12H2,1-2H3/b11-8+
InChIKeyCNJDYAKUOAAFFK-DHZHZOJOSA-N
XLogP3.79
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543630
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543628
4-[[2-methoxy-5-[(E)-3-(1-methyl-4-nitropyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methoxy]benzonitrile
CID 19543624
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
CID 132573588
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-(4-pentoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567476
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544336
(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544242
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one (CID 19543642) is (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one is CCCCCOc1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
The InChIKey is CNJDYAKUOAAFFK-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-4-5-12-25-15-9-6-14(7-10-15)8-11-17(22)18-16(21(23)24)13-20(2)19-18/h6-11,13H,3-5,12H2,1-2H3/b11-8+.
What are the key properties of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one?
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one has a molecular weight of 343.38 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19543642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).