[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C26H21ClN4O4 — CID 41474326

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C26H21ClN4O4/c1-34-21-12-9-18(10-13-21)25-19(16-31(30-25)20-6-3-2-4-7-20)11-14-24(33)35-17-23(32)29-22-8-5-15-28-26(22)27/h2-16H,17H2,1H3,(H,29,32)/b14-11+
InChIKeyPDVXSDJQWJYBJH-SDNWHVSQSA-N
MW488.93 g/mol
LogP4.79
Rot. Bonds8

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 41474326) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID41474326
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C26H21ClN4O4/c1-34-21-12-9-18(10-13-21)25-19(16-31(30-25)20-6-3-2-4-7-20)11-14-24(33)35-17-23(32)29-22-8-5-15-28-26(22)27/h2-16H,17H2,1H3,(H,29,32)/b14-11+
InChIKeyPDVXSDJQWJYBJH-SDNWHVSQSA-N
XLogP4.79
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 71953788
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596666
[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4070116
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596665
[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5085463
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2435570
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 41474326) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is PDVXSDJQWJYBJH-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-34-21-12-9-18(10-13-21)25-19(16-31(30-25)20-6-3-2-4-7-20)11-14-24(33)35-17-23(32)29-22-8-5-15-28-26(22)27/h2-16H,17H2,1H3,(H,29,32)/b14-11+.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 488.93 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 41474326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).