2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C15H18N4O3 — CID 167758971

IUPAC2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCOc1nn(C)cc1/C=C/c1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C15H18N4O3/c1-9(2)13-11(15(20)21)7-16-12(17-13)6-5-10-8-19(3)18-14(10)22-4/h5-9H,1-4H3,(H,20,21)/b6-5+
InChIKeyQBQCZFAHGXXRFB-AATRIKPKSA-N
MW302.33 g/mol
LogP2.21
Rot. Bonds5

About 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 167758971) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID167758971
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCOc1nn(C)cc1/C=C/c1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C15H18N4O3/c1-9(2)13-11(15(20)21)7-16-12(17-13)6-5-10-8-19(3)18-14(10)22-4/h5-9H,1-4H3,(H,20,21)/b6-5+
InChIKeyQBQCZFAHGXXRFB-AATRIKPKSA-N
XLogP2.21
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136590648
2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 122151264
2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136546650
2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154742682
2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167887565
2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154744020
2-[(3,4-dimethoxyphenyl)methylamino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 91915946
2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 115415698
2-(1-ethoxypropyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 116728160
2-(phenoxymethyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62716397
2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 104790568

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 167758971) is 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is COc1nn(C)cc1/C=C/c1ncc(C(=O)O)c(C(C)C)n1.
What is the InChIKey of 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is QBQCZFAHGXXRFB-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(2)13-11(15(20)21)7-16-12(17-13)6-5-10-8-19(3)18-14(10)22-4/h5-9H,1-4H3,(H,20,21)/b6-5+.
What are the key properties of 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 167758971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).