1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid

C16H18N2O4 — CID 117487067

IUPAC1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(OCC2(C)COC2)c1
InChIInChI=1S/C16H18N2O4/c1-16(8-21-9-16)10-22-12-5-3-4-11(6-12)14-7-13(15(19)20)17-18(14)2/h3-7H,8-10H2,1-2H3,(H,19,20)
InChIKeyMQDLBKBGYROWHE-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.20
Rot. Bonds5

About 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid

1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid (PubChem CID 117487067) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid
PubChem CID117487067
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cccc(OCC2(C)COC2)c1
InChIInChI=1S/C16H18N2O4/c1-16(8-21-9-16)10-22-12-5-3-4-11(6-12)14-7-13(15(19)20)17-18(14)2/h3-7H,8-10H2,1-2H3,(H,19,20)
InChIKeyMQDLBKBGYROWHE-UHFFFAOYSA-N
XLogP2.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[3-(2-methylprop-2-enoxy)phenyl]pyrazole-3-carboxylic acid
CID 117433561
3-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467164
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
3-amino-1-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]propan-1-one
CID 117376257
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336353
5-(3-methoxyphenyl)-N,1-dimethyl-N-phenylpyrazole-3-carboxamide
CID 110336399
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
1-methyl-5-(4-morpholin-4-ylphenyl)pyrazole-3-carboxylic acid
CID 112710654
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-(1-benzofuran-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117357211

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid (CID 117487067) is 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cccc(OCC2(C)COC2)c1.
What is the InChIKey of 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is MQDLBKBGYROWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(8-21-9-16)10-22-12-5-3-4-11(6-12)14-7-13(15(19)20)17-18(14)2/h3-7H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid?
1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 117487067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).