ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C18H15N5O2 — CID 91928593

IUPACethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc(-n4cccn4)cc3)c12
InChIInChI=1S/C18H15N5O2/c1-2-25-18(24)14-10-19-17-15(14)16(20-11-21-17)12-4-6-13(7-5-12)23-9-3-8-22-23/h3-11H,2H2,1H3,(H,19,20,21)
InChIKeyFEDXKIPJAFKVMI-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.99
Rot. Bonds4

About ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 91928593) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID91928593
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Nameethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc(-n4cccn4)cc3)c12
InChIInChI=1S/C18H15N5O2/c1-2-25-18(24)14-10-19-17-15(14)16(20-11-21-17)12-4-6-13(7-5-12)23-9-3-8-22-23/h3-11H,2H2,1H3,(H,19,20,21)
InChIKeyFEDXKIPJAFKVMI-UHFFFAOYSA-N
XLogP2.99
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 91928593) is ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc(-n4cccn4)cc3)c12.
What is the InChIKey of ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FEDXKIPJAFKVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-2-25-18(24)14-10-19-17-15(14)16(20-11-21-17)12-4-6-13(7-5-12)23-9-3-8-22-23/h3-11H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pyrazol-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 91928593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).