5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid

C14H15N3O3 — CID 82488713

IUPAC5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ccc3c(c2)CCCO3)c1N
InChIInChI=1S/C14H15N3O3/c1-17-13(15)11(12(16-17)14(18)19)9-4-5-10-8(7-9)3-2-6-20-10/h4-5,7H,2-3,6,15H2,1H3,(H,18,19)
InChIKeyIRMXCISUTHBJNU-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.69
Rot. Bonds2

About 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid

5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 82488713) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID82488713
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(-c2ccc3c(c2)CCCO3)c1N
InChIInChI=1S/C14H15N3O3/c1-17-13(15)11(12(16-17)14(18)19)9-4-5-10-8(7-9)3-2-6-20-10/h4-5,7H,2-3,6,15H2,1H3,(H,18,19)
InChIKeyIRMXCISUTHBJNU-UHFFFAOYSA-N
XLogP1.69
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid
CID 118289737
2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
CID 61026274
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
4-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazole-5-carboxylic acid
CID 82478349
2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73441793
4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde
CID 90092444
5-(3,4-dihydro-2H-chromen-6-yl)pyridin-2-amine
CID 62492220
1-[3-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910642
1-[2-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910597
4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde
CID 90096217
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid (CID 82488713) is 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(-c2ccc3c(c2)CCCO3)c1N.
What is the InChIKey of 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IRMXCISUTHBJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-17-13(15)11(12(16-17)14(18)19)9-4-5-10-8(7-9)3-2-6-20-10/h4-5,7H,2-3,6,15H2,1H3,(H,18,19).
What are the key properties of 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid?
5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82488713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).