4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine

C11H8Cl2N4 — CID 170563836

IUPAC4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine
SMILESCC#Cc1c(Cl)nc(-c2ccn(C)n2)nc1Cl
InChIInChI=1S/C11H8Cl2N4/c1-3-4-7-9(12)14-11(15-10(7)13)8-5-6-17(2)16-8/h5-6H,1-2H3
InChIKeyOAGFEJVWCPMRGG-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.56
Rot. Bonds1

About 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine

4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine (PubChem CID 170563836) has the molecular formula C11H8Cl2N4 and a molecular weight of 267.12 g/mol. Its IUPAC name is 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine
PubChem CID170563836
Molecular FormulaC11H8Cl2N4
Molecular Weight267.12 g/mol
Exact Mass266.01
IUPAC Name4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine
SMILESCC#Cc1c(Cl)nc(-c2ccn(C)n2)nc1Cl
InChIInChI=1S/C11H8Cl2N4/c1-3-4-7-9(12)14-11(15-10(7)13)8-5-6-17(2)16-8/h5-6H,1-2H3
InChIKeyOAGFEJVWCPMRGG-UHFFFAOYSA-N
XLogP2.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-propan-2-ylpyrimidine
CID 65195570
5-bromo-4-chloro-2-(1-methylpyrazol-3-yl)pyrimidine
CID 66291840
4-chloro-6-methyl-2-(1-methylpyrazol-3-yl)-5-propan-2-ylpyrimidine
CID 65195458
4-chloro-6-cyclopropyl-5-iodo-2-(1-methylpyrazol-3-yl)pyrimidine
CID 66293293
5-chloro-3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazole
CID 65197715
2-chloro-6-(1-methylpyrazol-3-yl)pyridin-4-amine
CID 146020711
4-chloro-2-methyl-6-(1-methylpyrazol-3-yl)pyrimidine
CID 103132027
2,4-dichloro-6-(1-methylpyrazol-3-yl)pyrimidine
CID 178078429
3-(2,6-dichlorophenyl)-1-methylpyrazole
CID 173078305
4-tert-butyl-6-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine
CID 65199483
3-(4-chloro-2-methylphenyl)-1-methylpyrazole
CID 176555071
5-(chloromethyl)-2-(1-methylpyrazol-3-yl)pyrimidine
CID 65198161

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine?
The IUPAC name of 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine (CID 170563836) is 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine is CC#Cc1c(Cl)nc(-c2ccn(C)n2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine?
The InChIKey is OAGFEJVWCPMRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4/c1-3-4-7-9(12)14-11(15-10(7)13)8-5-6-17(2)16-8/h5-6H,1-2H3.
What are the key properties of 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine?
4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine has a molecular weight of 267.12 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(1-methylpyrazol-3-yl)-5-prop-1-ynylpyrimidine is sourced from PubChem (CID 170563836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).