1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide

C25H20Cl2N4O3 — CID 137091076

IUPAC1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccccc3)c2C)ccc1O
InChIInChI=1S/C25H20Cl2N4O3/c1-15-23(25(33)29-28-14-16-8-11-21(32)22(12-16)34-2)30-31(20-10-9-18(26)13-19(20)27)24(15)17-6-4-3-5-7-17/h3-14,32H,1-2H3,(H,29,33)/b28-14+
InChIKeyRTTQUYRCGJJWNB-CCVNUDIWSA-N
MW495.37 g/mol
LogP5.63
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide (PubChem CID 137091076) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide
PubChem CID137091076
Molecular FormulaC25H20Cl2N4O3
Molecular Weight495.37 g/mol
Exact Mass494.09
IUPAC Name1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccccc3)c2C)ccc1O
InChIInChI=1S/C25H20Cl2N4O3/c1-15-23(25(33)29-28-14-16-8-11-21(32)22(12-16)34-2)30-31(20-10-9-18(26)13-19(20)27)24(15)17-6-4-3-5-7-17/h3-14,32H,1-2H3,(H,29,33)/b28-14+
InChIKeyRTTQUYRCGJJWNB-CCVNUDIWSA-N
XLogP5.63
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide (CID 137091076) is 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccccc3)c2C)ccc1O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide?
The InChIKey is RTTQUYRCGJJWNB-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-15-23(25(33)29-28-14-16-8-11-21(32)22(12-16)34-2)30-31(20-10-9-18(26)13-19(20)27)24(15)17-6-4-3-5-7-17/h3-14,32H,1-2H3,(H,29,33)/b28-14+.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide has a molecular weight of 495.37 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 137091076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).