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

C15H13ClN6O — CID 167855187

IUPAC5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(Cl)nc1
InChIInChI=1S/C15H13ClN6O/c1-9(10-2-3-13(16)19-6-10)18-8-12-4-14(23)22-15(21-12)11(5-17)7-20-22/h2-4,6-7,9,18,20H,8H2,1H3
InChIKeyFERQNCZCIBKJRT-UHFFFAOYSA-N
MW328.76 g/mol
LogP1.79
Rot. Bonds4

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

5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167855187) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID167855187
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC Name5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(Cl)nc1
InChIInChI=1S/C15H13ClN6O/c1-9(10-2-3-13(16)19-6-10)18-8-12-4-14(23)22-15(21-12)11(5-17)7-20-22/h2-4,6-7,9,18,20H,8H2,1H3
InChIKeyFERQNCZCIBKJRT-UHFFFAOYSA-N
XLogP1.79
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(4-tert-butylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167860689
5-[[1-(4-ethylphenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167914588
5-[[1-(3-cyanophenyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167852685
5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167820537
5-[[(1-cyclopentyl-2-hydroxyethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167908806
5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 166375769
5-[(5-chloro-1-propylbenzimidazol-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479460
(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl 4-methoxybenzoate
CID 167743320
7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479419
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90109319
7-chloro-2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92846184
5-[(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 167880862

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167855187) is 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(NCc1cc(=O)n2[nH]cc(C#N)c2n1)c1ccc(Cl)nc1.
What is the InChIKey of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is FERQNCZCIBKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O/c1-9(10-2-3-13(16)19-6-10)18-8-12-4-14(23)22-15(21-12)11(5-17)7-20-22/h2-4,6-7,9,18,20H,8H2,1H3.
What are the key properties of 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 328.76 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(6-chloro-3-pyridinyl)ethylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167855187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).