(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid

C21H22N4O3 — CID 134431208

IUPAC(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O
InChIInChI=1S/C21H22N4O3/c1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h6-11H,1-5H3,(H,27,28)/b13-9+
InChIKeyHPGJNEGFQVUNFI-UKTHLTGXSA-N
MW378.43 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid (PubChem CID 134431208) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid
PubChem CID134431208
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O
InChIInChI=1S/C21H22N4O3/c1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h6-11H,1-5H3,(H,27,28)/b13-9+
InChIKeyHPGJNEGFQVUNFI-UKTHLTGXSA-N
XLogP3.20
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid (CID 134431208) is (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O.
What is the InChIKey of (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is HPGJNEGFQVUNFI-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h6-11H,1-5H3,(H,27,28)/b13-9+.
What are the key properties of (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 134431208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).