2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine

C10H11ClN4 — CID 66489504

IUPAC2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine
SMILESCc1c(C(C)Cl)cnn1-c1ncccn1
InChIInChI=1S/C10H11ClN4/c1-7(11)9-6-14-15(8(9)2)10-12-4-3-5-13-10/h3-7H,1-2H3
InChIKeyPPWKVAYPXYDEOG-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.27
Rot. Bonds2

About 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine

2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine (PubChem CID 66489504) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine
PubChem CID66489504
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine
SMILESCc1c(C(C)Cl)cnn1-c1ncccn1
InChIInChI=1S/C10H11ClN4/c1-7(11)9-6-14-15(8(9)2)10-12-4-3-5-13-10/h3-7H,1-2H3
InChIKeyPPWKVAYPXYDEOG-UHFFFAOYSA-N
XLogP2.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine?
The IUPAC name of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine (CID 66489504) is 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine is Cc1c(C(C)Cl)cnn1-c1ncccn1.
What is the InChIKey of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine?
The InChIKey is PPWKVAYPXYDEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-7(11)9-6-14-15(8(9)2)10-12-4-3-5-13-10/h3-7H,1-2H3.
What are the key properties of 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine?
2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine has a molecular weight of 222.68 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]pyrimidine is sourced from PubChem (CID 66489504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).