N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C23H18N4O4 — CID 3285858

IUPACN-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIInChI=1S/C23H18N4O4/c28-22(24-15-21-10-5-13-31-21)12-11-18-16-26(19-7-2-1-3-8-19)25-23(18)17-6-4-9-20(14-17)27(29)30/h1-14,16H,15H2,(H,24,28)
InChIKeyOTPJMCMFSCFONF-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.37
Rot. Bonds7

About N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 3285858) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID3285858
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC NameN-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NCc1ccco1
InChIInChI=1S/C23H18N4O4/c28-22(24-15-21-10-5-13-31-21)12-11-18-16-26(19-7-2-1-3-8-19)25-23(18)17-6-4-9-20(14-17)27(29)30/h1-14,16H,15H2,(H,24,28)
InChIKeyOTPJMCMFSCFONF-UHFFFAOYSA-N
XLogP4.37
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
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

(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
(E)-N-(furan-2-ylmethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2406222
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 1290718
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
N-benzyl-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3908771
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 4830686
3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 4699857
(4Z)-4-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 12021347
acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 45128456
(4-nitrophenyl)methyl 3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4293724
N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-diphenylpyrazole-4-carbohydrazide
CID 26664796

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 3285858) is N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is OTPJMCMFSCFONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c28-22(24-15-21-10-5-13-31-21)12-11-18-16-26(19-7-2-1-3-8-19)25-23(18)17-6-4-9-20(14-17)27(29)30/h1-14,16H,15H2,(H,24,28).
What are the key properties of N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 414.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3285858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).