4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid

C21H19N3O4 — CID 154734073

IUPAC4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O
InChIInChI=1S/C21H19N3O4/c1-24-19(20(25)26)13(11-23-24)10-22-21(27)28-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,11,18H,10,12H2,1H3,(H,22,27)(H,25,26)
InChIKeyFOELJTRYXSGWLF-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.16
Rot. Bonds5

About 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid

4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 154734073) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID154734073
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O
InChIInChI=1S/C21H19N3O4/c1-24-19(20(25)26)13(11-23-24)10-22-21(27)28-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,11,18H,10,12H2,1H3,(H,22,27)(H,25,26)
InChIKeyFOELJTRYXSGWLF-UHFFFAOYSA-N
XLogP3.16
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid (CID 154734073) is 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O.
What is the InChIKey of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is FOELJTRYXSGWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-24-19(20(25)26)13(11-23-24)10-22-21(27)28-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,11,18H,10,12H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid?
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 154734073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).