(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

C20H14ClN5O4 — CID 17279423

IUPAC(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C20H14ClN5O4/c1-30-16-5-2-12(3-6-16)19-14(11-23-25-19)8-13(10-22)20(27)24-18-9-15(26(28)29)4-7-17(18)21/h2-9,11H,1H3,(H,23,25)(H,24,27)/b13-8+
InChIKeySJBDMELCXKSOOF-MDWZMJQESA-N
MW423.82 g/mol
LogP4.19
Rot. Bonds6

About (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 17279423) has the molecular formula C20H14ClN5O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID17279423
Molecular FormulaC20H14ClN5O4
Molecular Weight423.82 g/mol
Exact Mass423.07
IUPAC Name(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C20H14ClN5O4/c1-30-16-5-2-12(3-6-16)19-14(11-23-25-19)8-13(10-22)20(27)24-18-9-15(26(28)29)4-7-17(18)21/h2-9,11H,1H3,(H,23,25)(H,24,27)/b13-8+
InChIKeySJBDMELCXKSOOF-MDWZMJQESA-N
XLogP4.19
TPSA133.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94841564
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277532
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 17380878
3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 28740116
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6529388
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840717
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108853845

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 17279423) is (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is COc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is SJBDMELCXKSOOF-MDWZMJQESA-N. The full InChI is InChI=1S/C20H14ClN5O4/c1-30-16-5-2-12(3-6-16)19-14(11-23-25-19)8-13(10-22)20(27)24-18-9-15(26(28)29)4-7-17(18)21/h2-9,11H,1H3,(H,23,25)(H,24,27)/b13-8+.
What are the key properties of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 423.82 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 17279423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).