1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid

C16H20N2O3 — CID 116629505

IUPAC1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(OCc2c(C(=O)O)cnn2C)ccc1C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)13-6-5-12(7-11(13)3)21-9-15-14(16(19)20)8-17-18(15)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyDIORCWDSMWXZMV-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.13
Rot. Bonds5

About 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid (PubChem CID 116629505) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
PubChem CID116629505
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(OCc2c(C(=O)O)cnn2C)ccc1C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)13-6-5-12(7-11(13)3)21-9-15-14(16(19)20)8-17-18(15)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyDIORCWDSMWXZMV-UHFFFAOYSA-N
XLogP3.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107714417
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629736
1-methyl-5-(pentan-2-yloxymethyl)pyrazole-4-carboxylic acid
CID 102980092
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
2-methyl-3-[3-(3-methyl-4-propan-2-ylphenoxy)-2-oxopropyl]benzoic acid
CID 58156966
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630115
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propoxy]-4-methylbenzoic acid
CID 67529062
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid (CID 116629505) is 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid is Cc1cc(OCc2c(C(=O)O)cnn2C)ccc1C(C)C.
What is the InChIKey of 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid?
The InChIKey is DIORCWDSMWXZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)13-6-5-12(7-11(13)3)21-9-15-14(16(19)20)8-17-18(15)4/h5-8,10H,9H2,1-4H3,(H,19,20).
What are the key properties of 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116629505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).