5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H8Cl2N4O — CID 54768593

IUPAC5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)c(Cc3cccc(Cl)c3)c(Cl)nc12
InChIInChI=1S/C14H8Cl2N4O/c15-10-3-1-2-8(4-10)5-11-12(16)19-13-9(6-17)7-18-20(13)14(11)21/h1-4,7,18H,5H2
InChIKeyPRFRUSWTCKVWQY-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.79
Rot. Bonds2

About 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 54768593) has the molecular formula C14H8Cl2N4O and a molecular weight of 319.15 g/mol. Its IUPAC name is 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID54768593
Molecular FormulaC14H8Cl2N4O
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)c(Cc3cccc(Cl)c3)c(Cl)nc12
InChIInChI=1S/C14H8Cl2N4O/c15-10-3-1-2-8(4-10)5-11-12(16)19-13-9(6-17)7-18-20(13)14(11)21/h1-4,7,18H,5H2
InChIKeyPRFRUSWTCKVWQY-UHFFFAOYSA-N
XLogP2.79
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 54768593) is 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c[nH]n2c(=O)c(Cc3cccc(Cl)c3)c(Cl)nc12.
What is the InChIKey of 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PRFRUSWTCKVWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O/c15-10-3-1-2-8(4-10)5-11-12(16)19-13-9(6-17)7-18-20(13)14(11)21/h1-4,7,18H,5H2.
What are the key properties of 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 319.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3-chlorophenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 54768593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).