(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C21H20ClN5O3 — CID 56550983

IUPAC(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n(-c2ccccn2)n1
InChIInChI=1S/C21H20ClN5O3/c1-21(2,3)17-13-19(26(25-17)18-6-4-5-11-23-18)24-20(28)10-8-14-7-9-15(22)16(12-14)27(29)30/h4-13H,1-3H3,(H,24,28)/b10-8+
InChIKeyUUFQEGCIQGWCTC-CSKARUKUSA-N
MW425.88 g/mol
LogP4.78
Rot. Bonds5

About (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide

(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 56550983) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
PubChem CID56550983
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n(-c2ccccn2)n1
InChIInChI=1S/C21H20ClN5O3/c1-21(2,3)17-13-19(26(25-17)18-6-4-5-11-23-18)24-20(28)10-8-14-7-9-15(22)16(12-14)27(29)30/h4-13H,1-3H3,(H,24,28)/b10-8+
InChIKeyUUFQEGCIQGWCTC-CSKARUKUSA-N
XLogP4.78
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.78
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

(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 56550984
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)hexa-2,4-dienamide
CID 72687232
(E)-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16959470
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 2473791
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 5125643
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2,4-dichlorobenzamide
CID 56531728
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 56531790
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953418
(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 56573444
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 21213207
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 56550983) is (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide is CC(C)(C)c1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n(-c2ccccn2)n1.
What is the InChIKey of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The InChIKey is UUFQEGCIQGWCTC-CSKARUKUSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-21(2,3)17-13-19(26(25-17)18-6-4-5-11-23-18)24-20(28)10-8-14-7-9-15(22)16(12-14)27(29)30/h4-13H,1-3H3,(H,24,28)/b10-8+.
What are the key properties of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 425.88 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 56550983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).