(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide

C19H21N5O5 — CID 19338834

IUPAC(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCn1ncc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)N1CCOCC1
InChIInChI=1S/C19H21N5O5/c1-2-23-18(19(26)22-8-10-29-11-9-22)16(13-20-23)21-17(25)7-6-14-4-3-5-15(12-14)24(27)28/h3-7,12-13H,2,8-11H2,1H3,(H,21,25)/b7-6+
InChIKeyLAVAUBMTSDVQRY-VOTSOKGWSA-N
MW399.41 g/mol
LogP1.94
Rot. Bonds6

About (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 19338834) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID19338834
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCn1ncc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)N1CCOCC1
InChIInChI=1S/C19H21N5O5/c1-2-23-18(19(26)22-8-10-29-11-9-22)16(13-20-23)21-17(25)7-6-14-4-3-5-15(12-14)24(27)28/h3-7,12-13H,2,8-11H2,1H3,(H,21,25)/b7-6+
InChIKeyLAVAUBMTSDVQRY-VOTSOKGWSA-N
XLogP1.94
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.94
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)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19338866
1-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
CID 19405975
(E)-N-(2-methyl-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55615392
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555678
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480868
(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 19322983
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide
CID 19529797
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17220767
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19338875

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 19338834) is (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide is CCn1ncc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C(=O)N1CCOCC1.
What is the InChIKey of (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is LAVAUBMTSDVQRY-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-2-23-18(19(26)22-8-10-29-11-9-22)16(13-20-23)21-17(25)7-6-14-4-3-5-15(12-14)24(27)28/h3-7,12-13H,2,8-11H2,1H3,(H,21,25)/b7-6+.
What are the key properties of (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 399.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19338834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).