N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C17H20N4O4 — CID 4539174

IUPACN-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)c(OC)c1OC
InChIInChI=1S/C17H20N4O4/c1-23-13-8-7-10(15(24-2)16(13)25-3)9-18-21-17(22)14-11-5-4-6-12(11)19-20-14/h7-9H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLAODQEOCZAYNTA-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.69
Rot. Bonds6

About N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 4539174) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID4539174
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)c(OC)c1OC
InChIInChI=1S/C17H20N4O4/c1-23-13-8-7-10(15(24-2)16(13)25-3)9-18-21-17(22)14-11-5-4-6-12(11)19-20-14/h7-9H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLAODQEOCZAYNTA-UHFFFAOYSA-N
XLogP1.69
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(2,5-dimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 5400047
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136861830
N-[(4-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3677642
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136661272
2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 2039528
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4129367
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 135411735
N-[(E)-(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 6865820
N-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5392938
N-[(4-propan-2-ylphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3831374
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 6869343

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 4539174) is N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is COc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)c(OC)c1OC.
What is the InChIKey of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is LAODQEOCZAYNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-23-13-8-7-10(15(24-2)16(13)25-3)9-18-21-17(22)14-11-5-4-6-12(11)19-20-14/h7-9H,4-6H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 4539174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).