1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid

C24H21N5O4 — CID 175462334

IUPAC1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid
SMILESCC(C)n1nc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C15H13N5O2.C9H8O2/c1-9(2)20-14-4-3-11(5-12(14)13(6-16)18-20)19-8-10(7-17-19)15(21)22;10-9(11)7-6-8-4-2-1-3-5-8/h3-5,7-9H,1-2H3,(H,21,22);1-7H,(H,10,11)
InChIKeyIKTOWKWVNCEVDN-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.16
Rot. Bonds5

About 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid

1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid (PubChem CID 175462334) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid
PubChem CID175462334
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid
SMILESCC(C)n1nc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C15H13N5O2.C9H8O2/c1-9(2)20-14-4-3-11(5-12(14)13(6-16)18-20)19-8-10(7-17-19)15(21)22;10-9(11)7-6-8-4-2-1-3-5-8/h3-5,7-9H,1-2H3,(H,21,22);1-7H,(H,10,11)
InChIKeyIKTOWKWVNCEVDN-UHFFFAOYSA-N
XLogP4.16
TPSA134.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid with MolForge

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Related Compounds

1-[3-cyano-1-(3-cyano-1-propan-2-ylindol-5-yl)indol-5-yl]pyrazole-4-carboxylic acid
CID 166457776
[(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate
CID 175462342
ethyl 1-[3-cyano-1-(2-methylpropyl)indazol-5-yl]pyrazole-4-carboxylate
CID 166063219
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927
1-(2-cyanophenyl)pyrazole-4-carboxylic acid
CID 53415450
1-naphthalen-2-ylpyrazole-4-carboxylic acid
CID 53415770
5-bromo-1-propan-2-ylindazole-3-carbonitrile
CID 166063217
[(2R,3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] 1-(3-cyano-1-propan-2-ylindol-5-yl)pyrazole-4-carboxylate
CID 169226594
2-(3-cyano-1-propan-2-ylindol-5-yl)triazole-4-carboxylic acid
CID 166063189
(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid
CID 162310578
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
CID 82489333

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid?
The IUPAC name of 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid (CID 175462334) is 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid.
What is the SMILES notation for 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid?
The canonical SMILES for 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid is CC(C)n1nc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid?
The InChIKey is IKTOWKWVNCEVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2.C9H8O2/c1-9(2)20-14-4-3-11(5-12(14)13(6-16)18-20)19-8-10(7-17-19)15(21)22;10-9(11)7-6-8-4-2-1-3-5-8/h3-5,7-9H,1-2H3,(H,21,22);1-7H,(H,10,11).
What are the key properties of 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid?
1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid has a molecular weight of 443.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-1-propan-2-ylindazol-5-yl)pyrazole-4-carboxylic acid;3-phenylprop-2-enoic acid is sourced from PubChem (CID 175462334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).