1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid

C17H18ClN3O2 — CID 57400734

IUPAC1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cn2cc(C(C)C)cc12
InChIInChI=1S/C17H18ClN3O2/c1-10(2)12-6-16-13(5-14(18)9-20(16)7-12)8-21-11(3)4-15(19-21)17(22)23/h4-7,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyKNANMUISOHVWLU-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.97
Rot. Bonds4

About 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid

1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 57400734) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID57400734
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)cn2cc(C(C)C)cc12
InChIInChI=1S/C17H18ClN3O2/c1-10(2)12-6-16-13(5-14(18)9-20(16)7-12)8-21-11(3)4-15(19-21)17(22)23/h4-7,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyKNANMUISOHVWLU-UHFFFAOYSA-N
XLogP3.97
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 57400734) is 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Cl)cn2cc(C(C)C)cc12.
What is the InChIKey of 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is KNANMUISOHVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-10(2)12-6-16-13(5-14(18)9-20(16)7-12)8-21-11(3)4-15(19-21)17(22)23/h4-7,9-10H,8H2,1-3H3,(H,22,23).
What are the key properties of 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid?
1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-propan-2-ylindolizin-8-yl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 57400734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).