2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid

C16H16N4O4 — CID 2039528

IUPAC2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=NNC(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C16H16N4O4/c21-14(22)9-24-13-7-2-1-4-10(13)8-17-20-16(23)15-11-5-3-6-12(11)18-19-15/h1-2,4,7-8H,3,5-6,9H2,(H,18,19)(H,20,23)(H,21,22)
InChIKeyUUGKXKRQRZBPSY-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.13
Rot. Bonds6

About 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid

2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 2039528) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID2039528
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C=NNC(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C16H16N4O4/c21-14(22)9-24-13-7-2-1-4-10(13)8-17-20-16(23)15-11-5-3-6-12(11)18-19-15/h1-2,4,7-8H,3,5-6,9H2,(H,18,19)(H,20,23)(H,21,22)
InChIKeyUUGKXKRQRZBPSY-UHFFFAOYSA-N
XLogP1.13
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.13
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-[(2,3-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 696852
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136861830
2-[2-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5403957
2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 684020
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 4539174
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 5400047
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 135875328
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 6869343
N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5437376
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 135411735
2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 2693544
2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid (CID 2039528) is 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C=NNC(=O)c1n[nH]c2c1CCC2.
What is the InChIKey of 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is UUGKXKRQRZBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-14(22)9-24-13-7-2-1-4-10(13)8-17-20-16(23)15-11-5-3-6-12(11)18-19-15/h1-2,4,7-8H,3,5-6,9H2,(H,18,19)(H,20,23)(H,21,22).
What are the key properties of 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 328.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2039528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).