2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

C20H18N4O4 — CID 5450271

IUPAC2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(-c2cc(C(=O)N/N=C\c3ccccc3OCC(=O)O)[nH]n2)cc1
InChIInChI=1S/C20H18N4O4/c1-13-6-8-14(9-7-13)16-10-17(23-22-16)20(27)24-21-11-15-4-2-3-5-18(15)28-12-19(25)26/h2-11H,12H2,1H3,(H,22,23)(H,24,27)(H,25,26)/b21-11-
InChIKeyASEBSYOASNFPII-NHDPSOOVSA-N
MW378.39 g/mol
LogP2.61
Rot. Bonds7

About 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 5450271) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID5450271
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(-c2cc(C(=O)N/N=C\c3ccccc3OCC(=O)O)[nH]n2)cc1
InChIInChI=1S/C20H18N4O4/c1-13-6-8-14(9-7-13)16-10-17(23-22-16)20(27)24-21-11-15-4-2-3-5-18(15)28-12-19(25)26/h2-11H,12H2,1H3,(H,22,23)(H,24,27)(H,25,26)/b21-11-
InChIKeyASEBSYOASNFPII-NHDPSOOVSA-N
XLogP2.61
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128539
3-(4-chlorophenyl)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5457432
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890693
2-[2-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5403957
N-[(2,4-dimethylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 58755391
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869653
2-[2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 805205
N-[(2-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
CID 1185578
2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 8982713
3-(4-chlorophenyl)-N-[(2-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3595783
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3960353

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 5450271) is 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccc(-c2cc(C(=O)N/N=C\c3ccccc3OCC(=O)O)[nH]n2)cc1.
What is the InChIKey of 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is ASEBSYOASNFPII-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13-6-8-14(9-7-13)16-10-17(23-22-16)20(27)24-21-11-15-4-2-3-5-18(15)28-12-19(25)26/h2-11H,12H2,1H3,(H,22,23)(H,24,27)(H,25,26)/b21-11-.
What are the key properties of 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 378.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5450271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).