3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

C24H23FN10O4 — CID 143573412

IUPAC3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESN/N=C(/N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1
InChIInChI=1S/C24H23FN10O4/c25-15-12-29-19(16-10-17(23(38)39)32-31-16)20-18(15)14(11-28-20)21(36)22(37)33-6-8-34(9-7-33)24(30-26)35(27)13-4-2-1-3-5-13/h1-5,10-12,28H,6-9,26-27H2,(H,31,32)(H,38,39)/b30-24-
InChIKeyYJAPTGZRCWIWIH-KRUMMXJUSA-N
MW534.51 g/mol
LogP0.73
Rot. Bonds5

About 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid

3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 143573412) has the molecular formula C24H23FN10O4 and a molecular weight of 534.51 g/mol. Its IUPAC name is 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID143573412
Molecular FormulaC24H23FN10O4
Molecular Weight534.51 g/mol
Exact Mass534.19
IUPAC Name3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
SMILESN/N=C(/N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1
InChIInChI=1S/C24H23FN10O4/c25-15-12-29-19(16-10-17(23(38)39)32-31-16)20-18(15)14(11-28-20)21(36)22(37)33-6-8-34(9-7-33)24(30-26)35(27)13-4-2-1-3-5-13/h1-5,10-12,28H,6-9,26-27H2,(H,31,32)(H,38,39)/b30-24-
InChIKeyYJAPTGZRCWIWIH-KRUMMXJUSA-N
XLogP0.73
TPSA202.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
CID 86279238
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 15958788
ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methyl-pyrazole-3-carboxylate
CID 15958841
5-{3-[(4-Benzoyl-1-piperazinyl)(oxo)acetyl]-4-fluoro-1H-indol-7-yl}-1H-pyrazole-4-carboxylic acid
CID 507896
1-[4-fluoro-7-[5-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 49770110
3-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-5-carboxamide
CID 49770112
1-[4-fluoro-7-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 49770113

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid (CID 143573412) is 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is N/N=C(/N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1.
What is the InChIKey of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is YJAPTGZRCWIWIH-KRUMMXJUSA-N. The full InChI is InChI=1S/C24H23FN10O4/c25-15-12-29-19(16-10-17(23(38)39)32-31-16)20-18(15)14(11-28-20)21(36)22(37)33-6-8-34(9-7-33)24(30-26)35(27)13-4-2-1-3-5-13/h1-5,10-12,28H,6-9,26-27H2,(H,31,32)(H,38,39)/b30-24-.
What are the key properties of 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid?
3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 534.51 g/mol, XLogP of 0.73, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[(Z)-N-amino-N-phenylcarbamohydrazonoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 143573412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).