5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C15H14ClN3O3 — CID 138028565

IUPAC5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NC1CCc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClN3O3/c1-19-13(11(7-17-19)15(21)22)14(20)18-12-5-3-8-2-4-9(16)6-10(8)12/h2,4,6-7,12H,3,5H2,1H3,(H,18,20)(H,21,22)
InChIKeyLUMDTYDKRLTUTO-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.19
Rot. Bonds3

About 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 138028565) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID138028565
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NC1CCc2ccc(Cl)cc21
InChIInChI=1S/C15H14ClN3O3/c1-19-13(11(7-17-19)15(21)22)14(20)18-12-5-3-8-2-4-9(16)6-10(8)12/h2,4,6-7,12H,3,5H2,1H3,(H,18,20)(H,21,22)
InChIKeyLUMDTYDKRLTUTO-UHFFFAOYSA-N
XLogP2.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-6-chloro-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 142729755
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 164939962
5-benzyl-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-1-methylpyrazole-4-carboxamide
CID 166349647
[(1R)-6-chloro-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124537604
6-chloro-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 54776023
4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496071
2-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-N-methylacetamide
CID 115867597
5-chloro-N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
CID 164939975
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
6-chloro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383375
5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 154869333
(3R)-3-[(2-chloro-4-methoxybenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505366

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 138028565) is 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)NC1CCc2ccc(Cl)cc21.
What is the InChIKey of 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is LUMDTYDKRLTUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-19-13(11(7-17-19)15(21)22)14(20)18-12-5-3-8-2-4-9(16)6-10(8)12/h2,4,6-7,12H,3,5H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 319.75 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-2,3-dihydro-1H-inden-1-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 138028565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).