(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide

C21H27ClN4O5 — CID 46520978

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C21H27ClN4O5/c1-5-6-11-25-21(22)16(14(2)24-25)7-8-20(27)23-10-9-15-12-18(30-3)19(31-4)13-17(15)26(28)29/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,23,27)/b8-7+
InChIKeyVNVYTCBNFZRPSY-BQYQJAHWSA-N
MW450.92 g/mol
LogP3.94
Rot. Bonds11

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide (PubChem CID 46520978) has the molecular formula C21H27ClN4O5 and a molecular weight of 450.92 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide
PubChem CID46520978
Molecular FormulaC21H27ClN4O5
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C21H27ClN4O5/c1-5-6-11-25-21(22)16(14(2)24-25)7-8-20(27)23-10-9-15-12-18(30-3)19(31-4)13-17(15)26(28)29/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,23,27)/b8-7+
InChIKeyVNVYTCBNFZRPSY-BQYQJAHWSA-N
XLogP3.94
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 27166685
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 24517041
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 43000050
tert-butyl N-[2-[3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoylamino]-2-methylpropyl]carbamate
CID 72686470
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
CID 32835378
(E)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 24617380

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide (CID 46520978) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide?
The InChIKey is VNVYTCBNFZRPSY-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H27ClN4O5/c1-5-6-11-25-21(22)16(14(2)24-25)7-8-20(27)23-10-9-15-12-18(30-3)19(31-4)13-17(15)26(28)29/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,23,27)/b8-7+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide has a molecular weight of 450.92 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 46520978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).