1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid

C18H14N4O4 — CID 118760201

IUPAC1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1
InChIInChI=1S/C18H14N4O4/c23-17(24)12-8-20-22(16(12)10-1-2-10)18-19-6-5-13(21-18)11-3-4-14-15(7-11)26-9-25-14/h3-8,10H,1-2,9H2,(H,23,24)
InChIKeyLDSUNRIMQGNYDQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 118760201) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID118760201
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1
InChIInChI=1S/C18H14N4O4/c23-17(24)12-8-20-22(16(12)10-1-2-10)18-19-6-5-13(21-18)11-3-4-14-15(7-11)26-9-25-14/h3-8,10H,1-2,9H2,(H,23,24)
InChIKeyLDSUNRIMQGNYDQ-UHFFFAOYSA-N
XLogP2.63
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 42430014
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
CID 26360751
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 42397350
[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 29182596
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42372800
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42163432
5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
CID 26350870
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237
5-cyclopropyl-N-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 26274282
1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 46082101
5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 42430643

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 118760201) is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is LDSUNRIMQGNYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-17(24)12-8-20-22(16(12)10-1-2-10)18-19-6-5-13(21-18)11-3-4-14-15(7-11)26-9-25-14/h3-8,10H,1-2,9H2,(H,23,24).
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118760201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).