(1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one

C22H27N7O3 — CID 19616056

IUPAC(1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one
SMILESCCn1cc(/C=C(/C(=O)/C=C/c2cn(CC)nc2C)n2nc(C)c([N+](=O)[O-])c2C)c(C)n1
InChIInChI=1S/C22H27N7O3/c1-7-26-12-18(14(3)23-26)9-10-21(30)20(11-19-13-27(8-2)24-15(19)4)28-17(6)22(29(31)32)16(5)25-28/h9-13H,7-8H2,1-6H3/b10-9+,20-11-
InChIKeyWOXFNRWXSSCETR-XXJPQEPQSA-N
MW437.50 g/mol
LogP3.74
Rot. Bonds8

About (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one

(1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one (PubChem CID 19616056) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one
PubChem CID19616056
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one
SMILESCCn1cc(/C=C(/C(=O)/C=C/c2cn(CC)nc2C)n2nc(C)c([N+](=O)[O-])c2C)c(C)n1
InChIInChI=1S/C22H27N7O3/c1-7-26-12-18(14(3)23-26)9-10-21(30)20(11-19-13-27(8-2)24-15(19)4)28-17(6)22(29(31)32)16(5)25-28/h9-13H,7-8H2,1-6H3/b10-9+,20-11-
InChIKeyWOXFNRWXSSCETR-XXJPQEPQSA-N
XLogP3.74
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
CID 92860596
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enamide
CID 55268244
3,5-dimethyl-4-nitropyrazole-1-carboxamide
CID 134262667
(E)-2-cyano-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enamide
CID 6117102
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19528489
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19569717
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 17129313
1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19535955
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6311565

Frequently Asked Questions

What is the IUPAC name of (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one?
The IUPAC name of (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one (CID 19616056) is (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one is CCn1cc(/C=C(/C(=O)/C=C/c2cn(CC)nc2C)n2nc(C)c([N+](=O)[O-])c2C)c(C)n1.
What is the InChIKey of (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one?
The InChIKey is WOXFNRWXSSCETR-XXJPQEPQSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-7-26-12-18(14(3)23-26)9-10-21(30)20(11-19-13-27(8-2)24-15(19)4)28-17(6)22(29(31)32)16(5)25-28/h9-13H,7-8H2,1-6H3/b10-9+,20-11-.
What are the key properties of (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one?
(1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one has a molecular weight of 437.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1,5-bis(1-ethyl-3-methylpyrazol-4-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 19616056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).