benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate

C23H21ClN4O2 — CID 139487780

IUPACbenzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(Cc2cn3cc(C4CC4)cc(CCl)c3n2)c1
InChIInChI=1S/C23H21ClN4O2/c24-9-18-8-19(17-6-7-17)11-27-13-21(26-22(18)27)14-28-12-20(10-25-28)23(29)30-15-16-4-2-1-3-5-16/h1-5,8,10-13,17H,6-7,9,14-15H2
InChIKeyHZMKCAKBIQJOOA-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.55
Rot. Bonds7

About benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate

benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate (PubChem CID 139487780) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate
PubChem CID139487780
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Namebenzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn(Cc2cn3cc(C4CC4)cc(CCl)c3n2)c1
InChIInChI=1S/C23H21ClN4O2/c24-9-18-8-19(17-6-7-17)11-27-13-21(26-22(18)27)14-28-12-20(10-25-28)23(29)30-15-16-4-2-1-3-5-16/h1-5,8,10-13,17H,6-7,9,14-15H2
InChIKeyHZMKCAKBIQJOOA-UHFFFAOYSA-N
XLogP4.55
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate (CID 139487780) is benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate is O=C(OCc1ccccc1)c1cnn(Cc2cn3cc(C4CC4)cc(CCl)c3n2)c1.
What is the InChIKey of benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is HZMKCAKBIQJOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-9-18-8-19(17-6-7-17)11-27-13-21(26-22(18)27)14-28-12-20(10-25-28)23(29)30-15-16-4-2-1-3-5-16/h1-5,8,10-13,17H,6-7,9,14-15H2.
What are the key properties of benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate?
benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[[8-(chloromethyl)-6-cyclopropylimidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 139487780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).