(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C18H19ClN4O2 — CID 30699981

IUPAC(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCc3ccc(Cl)nc3)c(C)n2n1
InChIInChI=1S/C18H19ClN4O2/c1-11-8-17-21-12(2)15(13(3)23(17)22-11)5-7-18(24)25-10-14-4-6-16(19)20-9-14/h4,6,8-9H,5,7,10H2,1-3H3
InChIKeyBLKPNAOZNMKMDN-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.38
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 30699981) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID30699981
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCc3ccc(Cl)nc3)c(C)n2n1
InChIInChI=1S/C18H19ClN4O2/c1-11-8-17-21-12(2)15(13(3)23(17)22-11)5-7-18(24)25-10-14-4-6-16(19)20-9-14/h4,6,8-9H,5,7,10H2,1-3H3
InChIKeyBLKPNAOZNMKMDN-UHFFFAOYSA-N
XLogP3.38
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782985
2-(4-methylphenoxy)ethyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783057
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447552
[2-(3-chloroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782929
3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7129126
(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate
CID 60562428
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783044
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 35285567
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783019
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447745
(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447585

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 30699981) is (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCc3ccc(Cl)nc3)c(C)n2n1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is BLKPNAOZNMKMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-11-8-17-21-12(2)15(13(3)23(17)22-11)5-7-18(24)25-10-14-4-6-16(19)20-9-14/h4,6,8-9H,5,7,10H2,1-3H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
(6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 358.83 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 30699981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).