1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid

C16H13FN4O2 — CID 51353059

IUPAC1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCC(CF)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C16H13FN4O2/c1-10(5-17)20-8-11(6-18)14-4-13(2-3-15(14)20)21-9-12(7-19-21)16(22)23/h2-4,7-10H,5H2,1H3,(H,22,23)
InChIKeyMWQRNDQHTKTPJK-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.93
Rot. Bonds4

About 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid

1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid (PubChem CID 51353059) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid
PubChem CID51353059
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCC(CF)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C16H13FN4O2/c1-10(5-17)20-8-11(6-18)14-4-13(2-3-15(14)20)21-9-12(7-19-21)16(22)23/h2-4,7-10H,5H2,1H3,(H,22,23)
InChIKeyMWQRNDQHTKTPJK-UHFFFAOYSA-N
XLogP2.93
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid (CID 51353059) is 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid is CC(CF)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.
What is the InChIKey of 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is MWQRNDQHTKTPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-10(5-17)20-8-11(6-18)14-4-13(2-3-15(14)20)21-9-12(7-19-21)16(22)23/h2-4,7-10H,5H2,1H3,(H,22,23).
What are the key properties of 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid?
1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 51353059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).