2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C19H21FN4O2 — CID 67403325

IUPAC2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ccn(C)n1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H21FN4O2/c1-22-8-7-18(21-22)23(2)13-4-6-17-15(10-13)14-9-12(20)3-5-16(14)24(17)11-19(25)26/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,25,26)
InChIKeyZJNITCLAIAJHPN-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.59
Rot. Bonds4

About 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 67403325) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID67403325
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(c1ccn(C)n1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C19H21FN4O2/c1-22-8-7-18(21-22)23(2)13-4-6-17-15(10-13)14-9-12(20)3-5-16(14)24(17)11-19(25)26/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,25,26)
InChIKeyZJNITCLAIAJHPN-UHFFFAOYSA-N
XLogP2.59
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 67403325) is 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(c1ccn(C)n1)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is ZJNITCLAIAJHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-22-8-7-18(21-22)23(2)13-4-6-17-15(10-13)14-9-12(20)3-5-16(14)24(17)11-19(25)26/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 67403325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).