1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C22H26N6O3 — CID 166964775

IUPAC1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC=N/C=N/C=C(\C)Cc1cccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c1
InChIInChI=1S/C22H26N6O3/c1-17(14-24-16-23-2)12-18-4-3-5-19(13-18)15-26-8-10-27(11-9-26)22(31)28-7-6-20(25-28)21(29)30/h3-7,13-14,16H,2,8-12,15H2,1H3,(H,29,30)/b17-14+,24-16+
InChIKeyHGRFGMWSYYOUCV-ZMCADSIOSA-N
MW422.49 g/mol
LogP2.54
Rot. Bonds7

About 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 166964775) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID166964775
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESC=N/C=N/C=C(\C)Cc1cccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c1
InChIInChI=1S/C22H26N6O3/c1-17(14-24-16-23-2)12-18-4-3-5-19(13-18)15-26-8-10-27(11-9-26)22(31)28-7-6-20(25-28)21(29)30/h3-7,13-14,16H,2,8-12,15H2,1H3,(H,29,30)/b17-14+,24-16+
InChIKeyHGRFGMWSYYOUCV-ZMCADSIOSA-N
XLogP2.54
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384649
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
CID 135384485
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 135384365
1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 159284869
1-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385065
1-[4-[[4-methyl-2-[(2R)-2-methylpiperidin-1-yl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 161243664
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane
CID 142482875
1-[4-[[2-(C-methanimidoyloxycarbonimidoyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 142482899
1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158085827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 166964775) is 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is C=N/C=N/C=C(\C)Cc1cccc(CN2CCN(C(=O)n3ccc(C(=O)O)n3)CC2)c1.
What is the InChIKey of 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is HGRFGMWSYYOUCV-ZMCADSIOSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-17(14-24-16-23-2)12-18-4-3-5-19(13-18)15-26-8-10-27(11-9-26)22(31)28-7-6-20(25-28)21(29)30/h3-7,13-14,16H,2,8-12,15H2,1H3,(H,29,30)/b17-14+,24-16+.
What are the key properties of 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 166964775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).