ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

C25H21N5O3 — CID 157022872

IUPACethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(Cc4ccccc4-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H21N5O3/c1-2-33-24(32)19-14-26-30(16-19)25-27-21-12-13-29(22(21)23(31)28-25)15-18-10-6-7-11-20(18)17-8-4-3-5-9-17/h3-14,16H,2,15H2,1H3,(H,27,28,31)
InChIKeyWQXVYWQKSSHGKA-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.80
Rot. Bonds6

About ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 157022872) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID157022872
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Nameethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(Cc4ccccc4-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H21N5O3/c1-2-33-24(32)19-14-26-30(16-19)25-27-21-12-13-29(22(21)23(31)28-25)15-18-10-6-7-11-20(18)17-8-4-3-5-9-17/h3-14,16H,2,15H2,1H3,(H,27,28,31)
InChIKeyWQXVYWQKSSHGKA-UHFFFAOYSA-N
XLogP3.80
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (CID 157022872) is ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccn(Cc4ccccc4-c4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is WQXVYWQKSSHGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-2-33-24(32)19-14-26-30(16-19)25-27-21-12-13-29(22(21)23(31)28-25)15-18-10-6-7-11-20(18)17-8-4-3-5-9-17/h3-14,16H,2,15H2,1H3,(H,27,28,31).
What are the key properties of ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 157022872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).