(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

C14H11F2N3O4 — CID 19544286

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C14H11F2N3O4/c1-18-8-11(19(21)22)13(17-18)12(20)7-4-9-2-5-10(6-3-9)23-14(15)16/h2-8,14H,1H3/b7-4+
InChIKeySZGLLVNMMOXRGB-QPJJXVBHSA-N
MW323.26 g/mol
LogP2.83
Rot. Bonds6

About (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (PubChem CID 19544286) has the molecular formula C14H11F2N3O4 and a molecular weight of 323.26 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
PubChem CID19544286
Molecular FormulaC14H11F2N3O4
Molecular Weight323.26 g/mol
Exact Mass323.07
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C14H11F2N3O4/c1-18-8-11(19(21)22)13(17-18)12(20)7-4-9-2-5-10(6-3-9)23-14(15)16/h2-8,14H,1H3/b7-4+
InChIKeySZGLLVNMMOXRGB-QPJJXVBHSA-N
XLogP2.83
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19543642
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(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-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 19543657
(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
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543640
(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544209
4-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8862424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (CID 19544286) is (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is Cn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The InChIKey is SZGLLVNMMOXRGB-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H11F2N3O4/c1-18-8-11(19(21)22)13(17-18)12(20)7-4-9-2-5-10(6-3-9)23-14(15)16/h2-8,14H,1H3/b7-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one has a molecular weight of 323.26 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19544286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).