(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

C22H19ClN4O4 — CID 17368997

IUPAC(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H19ClN4O4/c1-29-18-7-5-16(23)10-17(18)26-22(28)14(11-24)8-15-12-25-27-21(15)13-4-6-19(30-2)20(9-13)31-3/h4-10,12H,1-3H3,(H,25,27)(H,26,28)/b14-8-
InChIKeyUBNBGXGPPDRBMB-ZSOIEALJSA-N
MW438.87 g/mol
LogP4.30
Rot. Bonds7

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

(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 17368997) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID17368997
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H19ClN4O4/c1-29-18-7-5-16(23)10-17(18)26-22(28)14(11-24)8-15-12-25-27-21(15)13-4-6-19(30-2)20(9-13)31-3/h4-10,12H,1-3H3,(H,25,27)(H,26,28)/b14-8-
InChIKeyUBNBGXGPPDRBMB-ZSOIEALJSA-N
XLogP4.30
TPSA109.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.30
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'}

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Related Compounds

3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51138292
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368978
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17279423
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 17380878
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277532
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 17265587
N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 51570841

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 17368997) is (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is UBNBGXGPPDRBMB-ZSOIEALJSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-29-18-7-5-16(23)10-17(18)26-22(28)14(11-24)8-15-12-25-27-21(15)13-4-6-19(30-2)20(9-13)31-3/h4-10,12H,1-3H3,(H,25,27)(H,26,28)/b14-8-.
What are the key properties of (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 438.87 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 17368997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).