3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid

C16H18N2O4 — CID 155550546

IUPAC3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(OCC2CC2)c(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C16H18N2O4/c1-18-13(10-21-12-5-3-2-4-6-12)14(16(19)20)15(17-18)22-9-11-7-8-11/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyCRZPSCCTCRYCQI-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.49
Rot. Bonds7

About 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid

3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 155550546) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid
PubChem CID155550546
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(OCC2CC2)c(C(=O)O)c1COc1ccccc1
InChIInChI=1S/C16H18N2O4/c1-18-13(10-21-12-5-3-2-4-6-12)14(16(19)20)15(17-18)22-9-11-7-8-11/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyCRZPSCCTCRYCQI-UHFFFAOYSA-N
XLogP2.49
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid (CID 155550546) is 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid is Cn1nc(OCC2CC2)c(C(=O)O)c1COc1ccccc1.
What is the InChIKey of 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is CRZPSCCTCRYCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-13(10-21-12-5-3-2-4-6-12)14(16(19)20)15(17-18)22-9-11-7-8-11/h2-6,11H,7-10H2,1H3,(H,19,20).
What are the key properties of 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155550546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).