ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C19H16Cl2N6O3 — CID 177498480

IUPACethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3cnn([C@@H](C)c4cc(Cl)ccc4Cl)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H16Cl2N6O3/c1-3-30-18(29)11-7-22-26(9-11)19-24-15-8-23-27(16(15)17(28)25-19)10(2)13-6-12(20)4-5-14(13)21/h4-10H,3H2,1-2H3,(H,24,25,28)/t10-/m0/s1
InChIKeyJCBKCHVOBRMAGL-JTQLQIEISA-N
MW447.28 g/mol
LogP3.40
Rot. Bonds5

About ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 177498480) has the molecular formula C19H16Cl2N6O3 and a molecular weight of 447.28 g/mol. Its IUPAC name is ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID177498480
Molecular FormulaC19H16Cl2N6O3
Molecular Weight447.28 g/mol
Exact Mass446.07
IUPAC Nameethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3cnn([C@@H](C)c4cc(Cl)ccc4Cl)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H16Cl2N6O3/c1-3-30-18(29)11-7-22-26(9-11)19-24-15-8-23-27(16(15)17(28)25-19)10(2)13-6-12(20)4-5-14(13)21/h4-10H,3H2,1-2H3,(H,24,25,28)/t10-/m0/s1
InChIKeyJCBKCHVOBRMAGL-JTQLQIEISA-N
XLogP3.40
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 177498480) is ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3cnn([C@@H](C)c4cc(Cl)ccc4Cl)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is JCBKCHVOBRMAGL-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16Cl2N6O3/c1-3-30-18(29)11-7-22-26(9-11)19-24-15-8-23-27(16(15)17(28)25-19)10(2)13-6-12(20)4-5-14(13)21/h4-10H,3H2,1-2H3,(H,24,25,28)/t10-/m0/s1.
What are the key properties of ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 447.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(1S)-1-(2,5-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 177498480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).